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 2q1n_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XLTLKYPIEH GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVHR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.585 176.600 -0.025 0.000 1.382 4 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 4 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 5 T N 0.049 114.580 114.554 -0.038 0.000 2.849 5 T HA 0.354 4.699 4.350 -0.007 0.000 0.284 5 T C 0.283 174.997 174.700 0.023 0.000 1.004 5 T CA 0.042 62.123 62.100 -0.031 0.000 1.021 5 T CB 0.768 69.582 68.868 -0.089 0.000 1.013 5 T HN 0.127 nan 8.240 nan 0.000 0.527 6 T N 3.122 117.739 114.554 0.105 0.000 2.856 6 T HA 0.587 4.932 4.350 -0.007 0.000 0.292 6 T C 0.010 174.824 174.700 0.191 0.000 0.980 6 T CA -0.531 61.636 62.100 0.112 0.000 1.091 6 T CB 0.848 69.706 68.868 -0.018 0.000 0.936 6 T HN 0.798 nan 8.240 nan 0.000 0.503 7 A N 3.668 126.576 122.820 0.146 0.000 2.327 7 A HA 0.698 5.013 4.320 -0.007 0.000 0.283 7 A C -0.237 177.481 177.584 0.222 0.000 1.127 7 A CA -0.618 51.517 52.037 0.164 0.000 0.810 7 A CB 0.236 19.371 19.000 0.225 0.000 1.066 7 A HN 0.835 nan 8.150 nan 0.000 0.492 8 L N 1.906 123.255 121.223 0.211 0.000 2.334 8 L HA 0.576 4.912 4.340 -0.007 0.000 0.275 8 L C -0.745 176.219 176.870 0.157 0.000 1.036 8 L CA -0.759 54.196 54.840 0.191 0.000 0.807 8 L CB 1.832 43.993 42.059 0.171 0.000 1.231 8 L HN 0.407 nan 8.230 nan 0.000 0.438 9 V N 1.926 121.900 119.914 0.100 0.000 2.443 9 V HA 0.279 4.394 4.120 -0.007 0.000 0.293 9 V C -0.839 175.347 176.094 0.154 0.000 1.021 9 V CA -0.555 61.753 62.300 0.014 0.000 0.848 9 V CB 1.817 33.428 31.823 -0.354 0.000 0.998 9 V HN 0.873 nan 8.190 nan 0.000 0.424 10 C N 4.621 123.996 119.300 0.126 0.000 2.344 10 C HA 0.638 5.093 4.460 -0.007 0.000 0.326 10 C C -0.622 174.464 174.990 0.160 0.000 1.201 10 C CA -0.555 58.556 59.018 0.156 0.000 1.410 10 C CB 0.337 28.131 27.740 0.091 0.000 2.070 10 C HN 0.942 nan 8.230 nan 0.000 0.445 11 D N 4.270 124.784 120.400 0.189 0.000 2.412 11 D HA 0.291 4.927 4.640 -0.007 0.000 0.224 11 D C -0.236 176.100 176.300 0.061 0.000 1.093 11 D CA 0.133 54.215 54.000 0.137 0.000 0.850 11 D CB 0.422 41.336 40.800 0.189 0.000 1.046 11 D HN 0.701 nan 8.370 nan 0.000 0.507 12 N N 2.465 121.204 118.700 0.065 0.000 2.420 12 N HA 0.523 5.259 4.740 -0.007 0.000 0.249 12 N C 0.063 175.560 175.510 -0.022 0.000 1.033 12 N CA -0.508 52.540 53.050 -0.004 0.000 0.944 12 N CB 1.603 40.113 38.487 0.038 0.000 1.113 12 N HN 0.399 nan 8.380 nan 0.000 0.502 13 G N -0.177 108.588 108.800 -0.059 0.000 2.537 13 G HA2 0.202 4.158 3.960 -0.007 0.000 0.323 13 G HA3 0.202 4.158 3.960 -0.007 0.000 0.323 13 G C 0.544 175.408 174.900 -0.061 0.000 1.207 13 G CA -0.629 44.444 45.100 -0.046 0.000 0.976 13 G HN 0.451 nan 8.290 nan 0.000 0.487 14 S N -0.345 115.326 115.700 -0.049 0.000 2.419 14 S HA -0.071 4.395 4.470 -0.007 0.000 0.233 14 S C 2.085 176.670 174.600 -0.026 0.000 1.016 14 S CA 1.429 59.593 58.200 -0.060 0.000 0.974 14 S CB -0.024 63.121 63.200 -0.090 0.000 0.786 14 S HN 0.823 nan 8.310 nan 0.000 0.492 15 G N 0.379 109.161 108.800 -0.031 0.000 2.763 15 G HA2 0.441 4.397 3.960 -0.007 0.000 0.205 15 G HA3 0.441 4.397 3.960 -0.007 0.000 0.205 15 G C 0.227 175.127 174.900 0.000 0.000 1.137 15 G CA -0.265 44.846 45.100 0.018 0.000 0.839 15 G HN 0.315 nan 8.290 nan 0.000 0.596 16 L N 1.102 122.285 121.223 -0.067 0.000 2.342 16 L HA 0.595 4.931 4.340 -0.007 0.000 0.271 16 L C -0.763 175.964 176.870 -0.239 0.000 1.008 16 L CA -1.070 53.682 54.840 -0.147 0.000 0.818 16 L CB 2.709 44.708 42.059 -0.100 0.000 1.296 16 L HN -0.159 nan 8.230 nan 0.000 0.427 17 V N 1.974 121.593 119.914 -0.491 0.000 2.427 17 V HA 0.358 4.474 4.120 -0.007 0.000 0.286 17 V C -0.317 175.469 176.094 -0.514 0.000 1.034 17 V CA -0.667 61.283 62.300 -0.583 0.000 0.893 17 V CB 1.459 32.635 31.823 -1.078 0.000 0.982 17 V HN 0.570 nan 8.190 nan 0.000 0.452 18 K N 3.641 123.903 120.400 -0.229 0.000 2.394 18 K HA 0.825 5.141 4.320 -0.007 0.000 0.260 18 K C -0.472 176.093 176.600 -0.059 0.000 0.967 18 K CA 0.050 56.236 56.287 -0.169 0.000 0.855 18 K CB 1.925 34.410 32.500 -0.025 0.000 1.101 18 K HN 0.897 nan 8.250 nan 0.000 0.433 19 A N 1.589 124.305 122.820 -0.173 0.000 2.515 19 A HA 0.964 5.280 4.320 -0.007 0.000 0.296 19 A C -0.487 177.019 177.584 -0.130 0.000 1.094 19 A CA -0.260 51.780 52.037 0.004 0.000 0.718 19 A CB 1.790 20.800 19.000 0.016 0.000 1.307 19 A HN 0.715 nan 8.150 nan 0.000 0.408 20 G N -0.811 108.056 108.800 0.112 0.000 2.317 20 G HA2 0.501 4.457 3.960 -0.007 0.000 0.293 20 G HA3 0.501 4.457 3.960 -0.007 0.000 0.293 20 G C -1.506 173.395 174.900 0.000 0.000 1.287 20 G CA -0.811 44.226 45.100 -0.104 0.000 0.850 20 G HN 0.704 nan 8.290 nan 0.000 0.515 21 F N 1.576 121.724 119.950 0.331 0.000 2.408 21 F HA 0.628 5.150 4.527 -0.008 0.000 0.344 21 F C 1.157 177.049 175.800 0.154 0.000 1.112 21 F CA -0.149 57.951 58.000 0.167 0.000 1.096 21 F CB 1.778 40.822 39.000 0.074 0.000 1.129 21 F HN 0.692 nan 8.300 nan 0.000 0.486 22 A N 2.279 125.225 122.820 0.210 0.000 2.586 22 A HA 0.361 4.676 4.320 -0.007 0.000 0.231 22 A C 1.384 179.023 177.584 0.092 0.000 1.055 22 A CA 0.790 52.851 52.037 0.040 0.000 0.756 22 A CB -0.749 18.294 19.000 0.071 0.000 0.988 22 A HN 1.585 nan 8.150 nan 0.000 0.509 23 G N 1.400 110.212 108.800 0.020 0.000 2.225 23 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.254 23 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.254 23 G C 0.050 175.023 174.900 0.120 0.000 0.988 23 G CA 0.483 45.619 45.100 0.059 0.000 0.625 23 G HN 0.880 nan 8.290 nan 0.000 0.527 24 D N 0.579 121.115 120.400 0.227 0.000 2.344 24 D HA 0.425 5.061 4.640 -0.007 0.000 0.244 24 D C 1.091 177.597 176.300 0.345 0.000 1.134 24 D CA -0.489 53.697 54.000 0.310 0.000 0.930 24 D CB 0.655 41.721 40.800 0.443 0.000 1.175 24 D HN 0.036 nan 8.370 nan 0.000 0.437 25 D N -0.226 120.320 120.400 0.243 0.000 2.194 25 D HA 0.086 4.722 4.640 -0.007 0.000 0.204 25 D C 0.221 176.687 176.300 0.277 0.000 0.964 25 D CA 0.786 54.916 54.000 0.217 0.000 0.846 25 D CB 0.313 41.181 40.800 0.113 0.000 0.962 25 D HN 0.364 nan 8.370 nan 0.000 0.490 26 A N 0.355 123.237 122.820 0.104 0.000 2.539 26 A HA 0.579 4.894 4.320 -0.007 0.000 0.296 26 A C -2.714 174.324 177.584 -0.910 0.000 1.073 26 A CA -1.281 50.564 52.037 -0.319 0.000 0.700 26 A CB 1.723 20.551 19.000 -0.287 0.000 1.296 26 A HN -0.206 nan 8.150 nan 0.000 0.405 27 P HA 0.256 nan 4.420 nan 0.000 0.275 27 P C 0.035 176.881 177.300 -0.756 0.000 1.228 27 P CA -0.202 61.914 63.100 -1.640 0.000 0.786 27 P CB 0.969 31.545 31.700 -1.873 0.000 0.927 28 R N 1.569 121.770 120.500 -0.498 0.000 2.119 28 R HA 0.178 4.514 4.340 -0.007 0.000 0.222 28 R C 0.804 176.957 176.300 -0.245 0.000 1.088 28 R CA 0.698 56.620 56.100 -0.297 0.000 0.984 28 R CB 0.036 30.209 30.300 -0.211 0.000 0.884 28 R HN 0.522 nan 8.270 nan 0.000 0.447 29 A N 1.232 123.903 122.820 -0.248 0.000 2.331 29 A HA 0.567 4.883 4.320 -0.007 0.000 0.320 29 A C -0.777 176.764 177.584 -0.071 0.000 1.138 29 A CA -0.505 51.491 52.037 -0.068 0.000 0.790 29 A CB 1.593 20.625 19.000 0.053 0.000 1.206 29 A HN -0.021 nan 8.150 nan 0.000 0.470 30 V N 3.214 123.142 119.914 0.022 0.000 2.532 30 V HA 0.655 4.771 4.120 -0.007 0.000 0.294 30 V C -0.956 175.192 176.094 0.091 0.000 1.036 30 V CA -0.399 61.860 62.300 -0.068 0.000 0.876 30 V CB 0.303 32.056 31.823 -0.116 0.000 1.012 30 V HN 0.966 nan 8.190 nan 0.000 0.432 31 F N 3.677 123.604 119.950 -0.038 0.000 2.662 31 F HA 0.953 5.475 4.527 -0.008 0.000 0.312 31 F C -3.033 172.757 175.800 -0.017 0.000 1.113 31 F CA -2.932 55.059 58.000 -0.015 0.000 0.951 31 F CB 1.492 40.499 39.000 0.013 0.000 1.344 31 F HN 0.252 nan 8.300 nan 0.000 0.462 32 P HA 0.110 nan 4.420 nan 0.000 0.271 32 P C -0.576 176.722 177.300 -0.002 0.000 1.216 32 P CA -0.126 62.992 63.100 0.029 0.000 0.771 32 P CB 1.298 33.017 31.700 0.032 0.000 0.864 33 S N 3.701 119.357 115.700 -0.073 0.000 4.183 33 S HA 0.264 4.730 4.470 -0.007 0.000 0.195 33 S C 0.722 175.248 174.600 -0.124 0.000 1.421 33 S CA -0.379 57.765 58.200 -0.093 0.000 0.920 33 S CB -1.418 61.727 63.200 -0.091 0.000 1.525 33 S HN 0.404 nan 8.310 nan 0.000 0.447 34 I N -2.144 118.329 120.570 -0.162 0.000 2.769 34 I HA 0.748 4.914 4.170 -0.007 0.000 0.298 34 I C -1.148 174.844 176.117 -0.207 0.000 1.128 34 I CA -1.272 59.853 61.300 -0.292 0.000 1.031 34 I CB 2.189 39.950 38.000 -0.399 0.000 1.235 34 I HN -0.146 nan 8.210 nan 0.000 0.423 35 V N 4.079 123.867 119.914 -0.210 0.000 2.380 35 V HA 0.554 4.670 4.120 -0.007 0.000 0.286 35 V C 0.710 176.717 176.094 -0.145 0.000 1.015 35 V CA -0.390 61.818 62.300 -0.153 0.000 0.834 35 V CB 1.328 33.081 31.823 -0.117 0.000 1.009 35 V HN 0.976 nan 8.190 nan 0.000 0.428 36 G N 5.473 114.195 108.800 -0.130 0.000 2.380 36 G HA2 0.541 4.497 3.960 -0.007 0.000 0.262 36 G HA3 0.541 4.497 3.960 -0.007 0.000 0.262 36 G C -0.164 174.690 174.900 -0.076 0.000 1.243 36 G CA -0.386 44.651 45.100 -0.105 0.000 0.865 36 G HN 0.640 nan 8.290 nan 0.000 0.513 37 R N 2.630 123.093 120.500 -0.062 0.000 2.837 37 R HA 0.535 4.871 4.340 -0.007 0.000 0.271 37 R C -2.866 173.418 176.300 -0.028 0.000 0.993 37 R CA -1.749 54.326 56.100 -0.041 0.000 0.931 37 R CB 2.324 32.603 30.300 -0.035 0.000 1.206 37 R HN 0.369 nan 8.270 nan 0.000 0.474 38 P HA 0.442 nan 4.420 nan 0.000 0.285 38 P C -0.425 176.884 177.300 0.015 0.000 1.285 38 P CA -0.857 62.239 63.100 -0.006 0.000 0.854 38 P CB 1.323 33.013 31.700 -0.016 0.000 1.180 39 R N -0.813 119.707 120.500 0.033 0.000 2.334 39 R HA 0.220 4.555 4.340 -0.007 0.000 0.216 39 R C 0.072 176.455 176.300 0.139 0.000 0.905 39 R CA 0.200 56.336 56.100 0.060 0.000 1.064 39 R CB -0.316 30.011 30.300 0.045 0.000 1.046 39 R HN 0.684 nan 8.270 nan 0.000 0.508 66 T N 2.471 117.009 114.554 -0.025 0.000 3.060 66 T HA 0.592 4.938 4.350 -0.007 0.000 0.367 66 T C 0.016 174.685 174.700 -0.051 0.000 1.229 66 T CA -0.250 61.836 62.100 -0.023 0.000 1.104 66 T CB 0.065 68.927 68.868 -0.011 0.000 1.083 66 T HN 0.212 nan 8.240 nan 0.000 0.524 67 L N 2.661 123.841 121.223 -0.071 0.000 2.436 67 L HA 0.513 4.849 4.340 -0.007 0.000 0.265 67 L C 0.642 177.426 176.870 -0.143 0.000 1.168 67 L CA -0.367 54.384 54.840 -0.148 0.000 0.815 67 L CB 0.561 42.487 42.059 -0.221 0.000 1.109 67 L HN 0.238 nan 8.230 nan 0.000 0.462 68 K N 1.475 121.748 120.400 -0.213 0.000 2.427 68 K HA 0.408 4.724 4.320 -0.007 0.000 0.252 68 K C -1.687 174.751 176.600 -0.269 0.000 0.931 68 K CA -0.720 55.477 56.287 -0.150 0.000 0.793 68 K CB 2.045 34.485 32.500 -0.100 0.000 1.211 68 K HN 0.279 nan 8.250 nan 0.000 0.426 69 Y N 2.719 122.962 120.300 -0.094 0.000 2.504 69 Y HA 0.175 4.720 4.550 -0.007 0.000 0.339 69 Y C -1.640 174.173 175.900 -0.144 0.000 0.974 69 Y CA -1.967 56.063 58.100 -0.117 0.000 1.232 69 Y CB 1.005 39.392 38.460 -0.120 0.000 1.108 69 Y HN 0.544 nan 8.280 nan 0.000 0.509 70 P HA -0.137 nan 4.420 nan 0.000 0.218 70 P C -0.102 177.091 177.300 -0.179 0.000 1.148 70 P CA 1.425 64.435 63.100 -0.151 0.000 0.822 70 P CB 0.467 32.038 31.700 -0.215 0.000 0.784 71 I N 0.527 121.015 120.570 -0.136 0.000 2.307 71 I HA 0.132 4.298 4.170 -0.007 0.000 0.289 71 I C 0.324 176.368 176.117 -0.122 0.000 1.021 71 I CA -0.413 60.801 61.300 -0.143 0.000 1.224 71 I CB 0.798 38.722 38.000 -0.126 0.000 1.376 71 I HN -0.149 nan 8.210 nan 0.000 0.470 72 E N 5.972 126.085 120.200 -0.145 0.000 2.174 72 E HA 0.242 4.588 4.350 -0.007 0.000 0.282 72 E C -0.333 176.179 176.600 -0.146 0.000 0.992 72 E CA -0.570 55.685 56.400 -0.242 0.000 0.803 72 E CB 0.614 30.175 29.700 -0.232 0.000 1.090 72 E HN 0.504 nan 8.360 nan 0.000 0.396 73 H N 2.001 121.038 119.070 -0.055 0.000 2.820 73 H HA -0.220 4.332 4.556 -0.007 0.000 0.295 73 H C 1.053 176.386 175.328 0.008 0.000 1.187 73 H CA 1.096 57.123 56.048 -0.034 0.000 1.144 73 H CB -1.548 28.194 29.762 -0.034 0.000 1.354 73 H HN 1.061 nan 8.280 nan 0.000 0.395 74 G N -0.962 107.879 108.800 0.069 0.000 2.199 74 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.254 74 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.254 74 G C 0.155 175.079 174.900 0.039 0.000 0.982 74 G CA 0.257 45.393 45.100 0.061 0.000 0.632 74 G HN 0.392 nan 8.290 nan 0.000 0.529 75 I N 1.565 122.153 120.570 0.030 0.000 2.377 75 I HA 0.429 4.595 4.170 -0.007 0.000 0.293 75 I C 0.959 177.019 176.117 -0.095 0.000 0.987 75 I CA -1.560 59.744 61.300 0.007 0.000 1.185 75 I CB 1.379 39.406 38.000 0.045 0.000 1.341 75 I HN 0.012 nan 8.210 nan 0.000 0.455 76 I N 5.842 126.304 120.570 -0.180 0.000 2.505 76 I HA -0.016 4.150 4.170 -0.007 0.000 0.287 76 I C 1.439 177.222 176.117 -0.557 0.000 1.104 76 I CA 0.267 61.284 61.300 -0.472 0.000 1.387 76 I CB 0.675 38.195 38.000 -0.800 0.000 1.404 76 I HN 0.719 nan 8.210 nan 0.000 0.528 77 T N 1.171 115.457 114.554 -0.447 0.000 3.000 77 T HA 0.079 4.424 4.350 -0.007 0.000 0.248 77 T C 0.706 175.207 174.700 -0.333 0.000 1.034 77 T CA -0.111 61.810 62.100 -0.298 0.000 1.060 77 T CB 0.209 68.989 68.868 -0.147 0.000 0.983 77 T HN 0.488 nan 8.240 nan 0.000 0.482 78 N N -0.454 117.998 118.700 -0.412 0.000 2.491 78 N HA 0.228 4.964 4.740 -0.007 0.000 0.274 78 N C -0.789 174.551 175.510 -0.283 0.000 1.023 78 N CA -0.555 52.344 53.050 -0.251 0.000 0.902 78 N CB 1.357 39.775 38.487 -0.114 0.000 1.267 78 N HN 0.285 nan 8.380 nan 0.000 0.503 79 W N 2.084 123.416 121.300 0.053 0.000 2.453 79 W HA 0.054 4.712 4.660 -0.004 0.000 0.289 79 W C 1.358 177.940 176.519 0.104 0.000 1.215 79 W CA 0.204 57.607 57.345 0.096 0.000 1.297 79 W CB 0.326 29.867 29.460 0.135 0.000 1.113 79 W HN 0.541 nan 8.180 nan 0.000 0.551 80 D N 0.148 120.712 120.400 0.273 0.000 2.117 80 D HA -0.183 4.453 4.640 -0.007 0.000 0.198 80 D C 1.571 177.945 176.300 0.122 0.000 0.982 80 D CA 1.622 55.737 54.000 0.192 0.000 0.828 80 D CB -0.387 40.494 40.800 0.134 0.000 0.967 80 D HN -0.000 nan 8.370 nan 0.000 0.464 81 D N -0.175 120.252 120.400 0.045 0.000 2.117 81 D HA -0.135 4.501 4.640 -0.007 0.000 0.197 81 D C 1.871 178.133 176.300 -0.064 0.000 0.987 81 D CA 0.648 54.634 54.000 -0.023 0.000 0.829 81 D CB -0.212 40.543 40.800 -0.075 0.000 0.961 81 D HN 0.141 nan 8.370 nan 0.000 0.460 82 M N 0.972 120.502 119.600 -0.116 0.000 2.175 82 M HA -0.103 4.372 4.480 -0.007 0.000 0.264 82 M C 1.710 177.904 176.300 -0.176 0.000 1.063 82 M CA 1.354 56.444 55.300 -0.350 0.000 1.119 82 M CB -0.088 32.205 32.600 -0.512 0.000 1.377 82 M HN -0.071 nan 8.290 nan 0.000 0.415 83 E N -0.395 119.977 120.200 0.287 0.000 2.085 83 E HA -0.243 4.103 4.350 -0.007 0.000 0.194 83 E C 1.936 178.862 176.600 0.543 0.000 0.994 83 E CA 1.425 58.215 56.400 0.650 0.000 0.801 83 E CB -0.148 29.854 29.700 0.503 0.000 0.743 83 E HN 0.544 nan 8.360 nan 0.000 0.453 84 K N 0.405 120.967 120.400 0.270 0.000 2.063 84 K HA -0.150 4.166 4.320 -0.007 0.000 0.208 84 K C 2.148 178.882 176.600 0.223 0.000 1.048 84 K CA 1.143 57.556 56.287 0.210 0.000 0.928 84 K CB -0.138 32.400 32.500 0.063 0.000 0.713 84 K HN 0.176 nan 8.250 nan 0.000 0.442 85 I N -0.391 120.223 120.570 0.074 0.000 2.252 85 I HA -0.233 3.932 4.170 -0.007 0.000 0.245 85 I C 2.107 178.298 176.117 0.124 0.000 1.102 85 I CA 0.876 62.207 61.300 0.051 0.000 1.385 85 I CB -0.291 37.629 38.000 -0.134 0.000 1.064 85 I HN 0.299 nan 8.210 nan 0.000 0.414 86 W N 0.708 122.071 121.300 0.104 0.000 2.363 86 W HA -0.196 4.460 4.660 -0.007 0.000 0.296 86 W C 2.678 179.110 176.519 -0.146 0.000 1.212 86 W CA 1.206 58.416 57.345 -0.226 0.000 1.260 86 W CB -1.328 27.934 29.460 -0.330 0.000 1.131 86 W HN 0.329 nan 8.180 nan 0.000 0.530 87 H N -0.826 118.559 119.070 0.525 0.000 2.353 87 H HA -0.194 4.358 4.556 -0.008 0.000 0.300 87 H C 1.955 177.546 175.328 0.439 0.000 1.090 87 H CA 2.299 58.758 56.048 0.685 0.000 1.327 87 H CB -0.364 29.790 29.762 0.654 0.000 1.383 87 H HN 0.168 nan 8.280 nan 0.000 0.508 88 H N -0.171 119.097 119.070 0.329 0.000 2.462 88 H HA -0.027 4.524 4.556 -0.007 0.000 0.292 88 H C 1.941 177.189 175.328 -0.134 0.000 1.049 88 H CA 1.783 57.887 56.048 0.093 0.000 1.334 88 H CB 0.208 29.948 29.762 -0.036 0.000 1.404 88 H HN 0.238 nan 8.280 nan 0.000 0.544 89 T N -0.153 114.333 114.554 -0.113 0.000 2.701 89 T HA -0.100 4.246 4.350 -0.007 0.000 0.263 89 T C 1.450 175.942 174.700 -0.347 0.000 1.040 89 T CA 1.476 63.423 62.100 -0.256 0.000 1.147 89 T CB -0.333 68.350 68.868 -0.309 0.000 0.865 89 T HN 0.189 nan 8.240 nan 0.000 0.426 90 F N 0.117 119.924 119.950 -0.239 0.000 2.098 90 F HA 0.090 4.612 4.527 -0.007 0.000 0.294 90 F C 2.163 177.699 175.800 -0.440 0.000 1.107 90 F CA 0.640 58.376 58.000 -0.440 0.000 1.234 90 F CB -0.964 37.558 39.000 -0.796 0.000 1.002 90 F HN 0.156 nan 8.300 nan 0.000 0.472 91 Y N -0.343 119.997 120.300 0.066 0.000 2.262 91 Y HA -0.015 4.530 4.550 -0.008 0.000 0.295 91 Y C 2.171 178.025 175.900 -0.077 0.000 1.121 91 Y CA 0.828 58.920 58.100 -0.013 0.000 1.144 91 Y CB -1.050 37.363 38.460 -0.079 0.000 1.043 91 Y HN -0.050 nan 8.280 nan 0.000 0.528 92 N N -0.332 118.330 118.700 -0.062 0.000 2.182 92 N HA -0.091 4.645 4.740 -0.007 0.000 0.186 92 N C 1.689 176.996 175.510 -0.338 0.000 1.036 92 N CA 1.374 54.253 53.050 -0.285 0.000 0.850 92 N CB -0.182 37.866 38.487 -0.731 0.000 1.010 92 N HN 0.193 nan 8.380 nan 0.000 0.432 93 E N 0.780 120.701 120.200 -0.465 0.000 2.011 93 E HA 0.034 4.379 4.350 -0.007 0.000 0.191 93 E C 2.114 178.602 176.600 -0.186 0.000 0.979 93 E CA 0.606 56.792 56.400 -0.357 0.000 0.822 93 E CB -0.602 28.824 29.700 -0.457 0.000 0.782 93 E HN 0.252 nan 8.360 nan 0.000 0.459 94 L N 0.331 121.456 121.223 -0.163 0.000 2.291 94 L HA 0.015 4.351 4.340 -0.007 0.000 0.214 94 L C 0.454 177.338 176.870 0.024 0.000 1.120 94 L CA 0.316 55.094 54.840 -0.103 0.000 0.799 94 L CB -0.293 41.683 42.059 -0.139 0.000 0.925 94 L HN 0.143 nan 8.230 nan 0.000 0.446 95 R N 0.174 120.681 120.500 0.013 0.000 3.264 95 R HA -0.135 4.201 4.340 -0.007 0.000 0.251 95 R C -0.764 175.611 176.300 0.124 0.000 0.971 95 R CA 0.614 56.757 56.100 0.073 0.000 0.658 95 R CB -2.150 28.188 30.300 0.064 0.000 1.095 95 R HN 0.359 nan 8.270 nan 0.000 0.443 96 V N -4.206 115.779 119.914 0.118 0.000 3.160 96 V HA 0.920 5.036 4.120 -0.007 0.000 0.310 96 V C -0.085 176.068 176.094 0.098 0.000 1.181 96 V CA -0.714 61.690 62.300 0.173 0.000 1.047 96 V CB 2.375 34.339 31.823 0.235 0.000 1.068 96 V HN 0.242 nan 8.190 nan 0.000 0.441 97 A N 1.828 124.734 122.820 0.142 0.000 2.269 97 A HA 0.745 5.060 4.320 -0.007 0.000 0.302 97 A C -1.556 175.990 177.584 -0.063 0.000 1.266 97 A CA -1.503 50.554 52.037 0.035 0.000 0.894 97 A CB 0.474 19.492 19.000 0.030 0.000 1.147 97 A HN 0.780 nan 8.150 nan 0.000 0.537 98 P HA -0.224 nan 4.420 nan 0.000 0.216 98 P C 1.182 178.321 177.300 -0.268 0.000 1.150 98 P CA 1.586 64.341 63.100 -0.575 0.000 0.843 98 P CB 0.234 31.388 31.700 -0.910 0.000 0.787 99 E N -0.001 120.099 120.200 -0.166 0.000 2.511 99 E HA -0.122 4.223 4.350 -0.007 0.000 0.196 99 E C 0.898 177.413 176.600 -0.143 0.000 1.066 99 E CA 0.844 57.177 56.400 -0.113 0.000 0.871 99 E CB -0.605 29.060 29.700 -0.058 0.000 0.863 99 E HN 0.425 nan 8.360 nan 0.000 0.520 100 E N 0.270 120.340 120.200 -0.216 0.000 2.498 100 E HA 0.098 4.444 4.350 -0.007 0.000 0.203 100 E C -0.265 175.953 176.600 -0.637 0.000 1.013 100 E CA 0.027 56.190 56.400 -0.396 0.000 0.927 100 E CB 0.330 29.756 29.700 -0.456 0.000 1.012 100 E HN 0.281 nan 8.360 nan 0.000 0.482 101 H N 0.526 119.542 119.070 -0.089 0.000 2.856 101 H HA 0.232 4.783 4.556 -0.007 0.000 0.355 101 H C -2.642 172.607 175.328 -0.132 0.000 1.079 101 H CA -2.279 53.722 56.048 -0.078 0.000 1.240 101 H CB 1.735 31.505 29.762 0.013 0.000 1.701 101 H HN -0.063 nan 8.280 nan 0.000 0.527 102 P HA 0.069 nan 4.420 nan 0.000 0.271 102 P C -0.234 177.001 177.300 -0.107 0.000 1.220 102 P CA -0.178 62.730 63.100 -0.320 0.000 0.768 102 P CB 0.736 31.911 31.700 -0.875 0.000 0.848 103 T N 3.984 118.546 114.554 0.012 0.000 2.779 103 T HA 0.382 4.728 4.350 -0.007 0.000 0.280 103 T C -0.214 174.686 174.700 0.334 0.000 0.987 103 T CA -0.366 61.830 62.100 0.160 0.000 0.966 103 T CB 0.621 69.532 68.868 0.072 0.000 0.933 103 T HN 0.222 nan 8.240 nan 0.000 0.442 104 L N 5.572 127.002 121.223 0.345 0.000 2.262 104 L HA 0.569 4.905 4.340 -0.007 0.000 0.288 104 L C -1.005 175.951 176.870 0.144 0.000 1.035 104 L CA -0.298 54.718 54.840 0.292 0.000 0.820 104 L CB 0.038 42.215 42.059 0.197 0.000 1.204 104 L HN 0.570 nan 8.230 nan 0.000 0.424 105 L N 3.601 124.897 121.223 0.122 0.000 2.387 105 L HA 0.694 5.030 4.340 -0.007 0.000 0.266 105 L C 0.497 177.425 176.870 0.097 0.000 1.059 105 L CA -0.573 54.323 54.840 0.094 0.000 0.801 105 L CB 1.786 43.878 42.059 0.054 0.000 1.223 105 L HN 0.709 nan 8.230 nan 0.000 0.456 106 T N -1.565 113.052 114.554 0.105 0.000 2.908 106 T HA 0.681 5.027 4.350 -0.007 0.000 0.290 106 T C -0.792 173.958 174.700 0.083 0.000 1.034 106 T CA -0.797 61.347 62.100 0.074 0.000 1.010 106 T CB 2.039 70.939 68.868 0.053 0.000 1.068 106 T HN 0.747 nan 8.240 nan 0.000 0.481 107 E N 1.134 121.363 120.200 0.048 0.000 2.393 107 E HA 0.695 5.041 4.350 -0.007 0.000 0.273 107 E C -0.714 175.881 176.600 -0.009 0.000 0.918 107 E CA -1.619 54.807 56.400 0.044 0.000 0.773 107 E CB 1.764 31.499 29.700 0.058 0.000 1.275 107 E HN 0.861 nan 8.360 nan 0.000 0.451 108 A N 1.999 124.807 122.820 -0.020 0.000 2.332 108 A HA 0.473 4.788 4.320 -0.007 0.000 0.258 108 A C -2.244 175.237 177.584 -0.173 0.000 1.087 108 A CA -1.304 50.667 52.037 -0.110 0.000 0.802 108 A CB -0.387 18.583 19.000 -0.050 0.000 1.042 108 A HN 0.509 nan 8.150 nan 0.000 0.489 109 P HA 0.222 nan 4.420 nan 0.000 0.266 109 P C -0.054 177.154 177.300 -0.153 0.000 1.195 109 P CA 0.299 63.224 63.100 -0.292 0.000 0.768 109 P CB 0.146 31.566 31.700 -0.466 0.000 0.838 110 L N -1.372 119.814 121.223 -0.062 0.000 3.717 110 L HA -0.277 4.058 4.340 -0.007 0.000 0.414 110 L C 0.441 177.321 176.870 0.017 0.000 1.228 110 L CA -0.016 54.816 54.840 -0.013 0.000 0.918 110 L CB -1.874 40.184 42.059 -0.002 0.000 1.865 110 L HN 0.504 nan 8.230 nan 0.000 0.922 111 N N 1.560 120.273 118.700 0.022 0.000 2.497 111 N HA 0.314 5.050 4.740 -0.007 0.000 0.268 111 N C -2.082 173.475 175.510 0.079 0.000 1.171 111 N CA -1.155 51.931 53.050 0.060 0.000 0.948 111 N CB 0.787 39.316 38.487 0.069 0.000 1.069 111 N HN -0.038 nan 8.380 nan 0.000 0.460 112 P HA 0.013 nan 4.420 nan 0.000 0.266 112 P C 0.583 177.956 177.300 0.122 0.000 1.195 112 P CA -0.090 63.069 63.100 0.098 0.000 0.768 112 P CB 0.610 32.375 31.700 0.107 0.000 0.838 113 K N 2.312 122.783 120.400 0.119 0.000 2.032 113 K HA -0.287 4.029 4.320 -0.007 0.000 0.218 113 K C 1.894 178.593 176.600 0.166 0.000 1.054 113 K CA 2.325 58.716 56.287 0.173 0.000 0.941 113 K CB -0.770 31.823 32.500 0.154 0.000 0.720 113 K HN 0.540 nan 8.250 nan 0.000 0.449 114 A N 1.709 124.609 122.820 0.132 0.000 1.986 114 A HA -0.248 4.067 4.320 -0.007 0.000 0.220 114 A C 1.929 179.580 177.584 0.111 0.000 1.171 114 A CA 1.816 53.917 52.037 0.107 0.000 0.640 114 A CB -0.719 18.336 19.000 0.092 0.000 0.811 114 A HN 0.437 nan 8.150 nan 0.000 0.451 115 N N -0.670 118.143 118.700 0.188 0.000 2.084 115 N HA -0.194 4.542 4.740 -0.007 0.000 0.190 115 N C 2.093 177.751 175.510 0.247 0.000 1.030 115 N CA 1.547 54.790 53.050 0.320 0.000 0.849 115 N CB -0.174 38.514 38.487 0.335 0.000 1.012 115 N HN 0.593 nan 8.380 nan 0.000 0.423 116 R N 1.079 121.677 120.500 0.163 0.000 2.092 116 R HA -0.065 4.271 4.340 -0.007 0.000 0.231 116 R C 1.857 178.176 176.300 0.032 0.000 1.119 116 R CA 1.313 57.471 56.100 0.097 0.000 0.970 116 R CB 0.046 30.373 30.300 0.045 0.000 0.864 116 R HN 0.329 nan 8.270 nan 0.000 0.440 117 E N 0.055 120.271 120.200 0.026 0.000 2.110 117 E HA -0.236 4.110 4.350 -0.007 0.000 0.193 117 E C 1.822 178.406 176.600 -0.027 0.000 0.988 117 E CA 1.157 57.565 56.400 0.014 0.000 0.804 117 E CB 0.022 29.754 29.700 0.052 0.000 0.745 117 E HN 0.062 nan 8.360 nan 0.000 0.458 118 K N 1.052 121.374 120.400 -0.130 0.000 2.097 118 K HA -0.070 4.246 4.320 -0.007 0.000 0.205 118 K C 1.899 178.344 176.600 -0.258 0.000 1.050 118 K CA 1.246 57.324 56.287 -0.347 0.000 0.938 118 K CB -0.102 31.877 32.500 -0.868 0.000 0.718 118 K HN 0.056 nan 8.250 nan 0.000 0.442 119 M N -0.324 119.229 119.600 -0.079 0.000 2.080 119 M HA -0.174 4.301 4.480 -0.007 0.000 0.260 119 M C 1.984 178.221 176.300 -0.106 0.000 1.068 119 M CA 2.131 57.456 55.300 0.043 0.000 1.109 119 M CB -0.572 32.116 32.600 0.147 0.000 1.342 119 M HN 0.111 nan 8.290 nan 0.000 0.405 120 T N -0.136 114.370 114.554 -0.080 0.000 2.708 120 T HA -0.234 4.111 4.350 -0.007 0.000 0.266 120 T C 1.743 176.369 174.700 -0.122 0.000 1.037 120 T CA 1.554 63.591 62.100 -0.105 0.000 1.146 120 T CB -0.295 68.596 68.868 0.038 0.000 0.865 120 T HN 0.453 nan 8.240 nan 0.000 0.435 121 Q N 0.134 119.918 119.800 -0.027 0.000 2.096 121 Q HA -0.114 4.222 4.340 -0.007 0.000 0.204 121 Q C 2.279 178.268 176.000 -0.018 0.000 0.982 121 Q CA 1.514 57.332 55.803 0.025 0.000 0.850 121 Q CB -0.281 28.494 28.738 0.062 0.000 0.901 121 Q HN 0.547 nan 8.270 nan 0.000 0.422 122 I N -0.034 120.520 120.570 -0.027 0.000 2.252 122 I HA -0.279 3.886 4.170 -0.007 0.000 0.245 122 I C 2.362 178.518 176.117 0.066 0.000 1.102 122 I CA 0.676 62.003 61.300 0.044 0.000 1.385 122 I CB -0.214 37.900 38.000 0.189 0.000 1.064 122 I HN 0.342 nan 8.210 nan 0.000 0.414 123 M N -0.202 119.359 119.600 -0.064 0.000 2.117 123 M HA -0.174 4.302 4.480 -0.007 0.000 0.262 123 M C 2.348 178.541 176.300 -0.179 0.000 1.065 123 M CA 2.006 57.235 55.300 -0.118 0.000 1.114 123 M CB -1.016 31.318 32.600 -0.445 0.000 1.361 123 M HN 0.140 nan 8.290 nan 0.000 0.408 124 F N 0.597 120.420 119.950 -0.212 0.000 2.293 124 F HA -0.076 4.448 4.527 -0.004 0.000 0.297 124 F C 2.349 178.073 175.800 -0.126 0.000 1.089 124 F CA 1.012 58.850 58.000 -0.269 0.000 1.377 124 F CB -0.387 38.176 39.000 -0.729 0.000 1.051 124 F HN 0.285 nan 8.300 nan 0.000 0.511 125 E N -1.278 118.970 120.200 0.081 0.000 2.132 125 E HA -0.015 4.330 4.350 -0.007 0.000 0.193 125 E C 1.927 178.523 176.600 -0.007 0.000 0.951 125 E CA 1.262 57.705 56.400 0.071 0.000 0.843 125 E CB -0.176 29.578 29.700 0.090 0.000 0.807 125 E HN 0.202 nan 8.360 nan 0.000 0.467 126 T N 0.403 114.904 114.554 -0.088 0.000 2.976 126 T HA 0.034 4.379 4.350 -0.007 0.000 0.257 126 T C 1.128 175.576 174.700 -0.420 0.000 1.051 126 T CA 0.683 62.619 62.100 -0.272 0.000 1.141 126 T CB -0.041 68.588 68.868 -0.398 0.000 0.881 126 T HN 0.021 nan 8.240 nan 0.000 0.461 127 F N 1.151 121.103 119.950 0.003 0.000 2.721 127 F HA 0.362 4.885 4.527 -0.007 0.000 0.301 127 F C 0.777 176.490 175.800 -0.144 0.000 1.096 127 F CA -0.895 57.049 58.000 -0.092 0.000 1.308 127 F CB -0.868 38.015 39.000 -0.194 0.000 1.086 127 F HN 0.058 nan 8.300 nan 0.000 0.587 128 N N 0.154 118.881 118.700 0.045 0.000 2.721 128 N HA -0.166 4.569 4.740 -0.007 0.000 0.249 128 N C -0.185 175.334 175.510 0.015 0.000 1.072 128 N CA 0.280 53.357 53.050 0.045 0.000 0.710 128 N CB -1.421 37.084 38.487 0.030 0.000 0.993 128 N HN 0.183 nan 8.380 nan 0.000 0.547 129 V N -1.990 117.895 119.914 -0.049 0.000 2.872 129 V HA 0.182 4.297 4.120 -0.007 0.000 0.307 129 V C -0.666 175.439 176.094 0.019 0.000 1.072 129 V CA -0.738 61.493 62.300 -0.115 0.000 1.148 129 V CB 0.969 32.633 31.823 -0.264 0.000 0.954 129 V HN -0.027 nan 8.190 nan 0.000 0.490 130 P HA 0.188 nan 4.420 nan 0.000 0.218 130 P C 0.350 177.718 177.300 0.113 0.000 1.152 130 P CA 1.673 64.794 63.100 0.035 0.000 0.826 130 P CB 0.345 32.005 31.700 -0.066 0.000 0.790 131 A N -0.845 121.978 122.820 0.004 0.000 2.606 131 A HA 0.819 5.134 4.320 -0.007 0.000 0.293 131 A C -0.899 176.686 177.584 0.002 0.000 1.082 131 A CA -0.539 51.535 52.037 0.062 0.000 0.685 131 A CB 1.329 20.211 19.000 -0.197 0.000 1.284 131 A HN 0.121 nan 8.150 nan 0.000 0.408 132 M N -0.332 119.436 119.600 0.280 0.000 2.732 132 M HA 0.841 5.317 4.480 -0.007 0.000 0.272 132 M C -1.463 175.179 176.300 0.571 0.000 1.203 132 M CA -0.502 54.995 55.300 0.327 0.000 0.841 132 M CB 1.393 33.863 32.600 -0.218 0.000 1.685 132 M HN 1.169 nan 8.290 nan 0.000 0.492 133 Y N -0.126 120.354 120.300 0.298 0.000 2.521 133 Y HA 0.724 5.269 4.550 -0.007 0.000 0.328 133 Y C -2.179 173.778 175.900 0.096 0.000 1.151 133 Y CA -0.904 57.295 58.100 0.165 0.000 1.054 133 Y CB 1.948 40.469 38.460 0.103 0.000 1.338 133 Y HN 0.780 nan 8.280 nan 0.000 0.453 134 V N 5.299 125.052 119.914 -0.269 0.000 2.384 134 V HA 0.845 4.961 4.120 -0.007 0.000 0.287 134 V C -0.175 175.895 176.094 -0.040 0.000 1.020 134 V CA -0.205 62.038 62.300 -0.097 0.000 0.850 134 V CB 0.950 32.702 31.823 -0.118 0.000 0.987 134 V HN 0.847 nan 8.190 nan 0.000 0.436 135 A N 5.682 128.580 122.820 0.130 0.000 2.337 135 A HA 0.871 5.187 4.320 -0.007 0.000 0.331 135 A C -0.467 177.141 177.584 0.041 0.000 1.137 135 A CA -0.760 51.365 52.037 0.147 0.000 0.807 135 A CB 0.832 19.898 19.000 0.110 0.000 1.250 135 A HN 0.770 nan 8.150 nan 0.000 0.468 136 I N 1.670 122.248 120.570 0.013 0.000 2.416 136 I HA 0.055 4.221 4.170 -0.007 0.000 0.288 136 I C 1.254 177.320 176.117 -0.084 0.000 1.051 136 I CA -0.011 61.264 61.300 -0.042 0.000 1.375 136 I CB 1.060 39.029 38.000 -0.051 0.000 1.407 136 I HN 0.889 nan 8.210 nan 0.000 0.516 137 Q N 4.491 124.244 119.800 -0.079 0.000 2.061 137 Q HA -0.224 4.111 4.340 -0.007 0.000 0.204 137 Q C 2.289 178.227 176.000 -0.104 0.000 0.984 137 Q CA 2.301 58.059 55.803 -0.074 0.000 0.846 137 Q CB -0.122 28.585 28.738 -0.051 0.000 0.902 137 Q HN 0.913 nan 8.270 nan 0.000 0.421 138 A N -0.102 122.647 122.820 -0.118 0.000 1.972 138 A HA -0.128 4.188 4.320 -0.007 0.000 0.219 138 A C 2.272 179.748 177.584 -0.180 0.000 1.169 138 A CA 1.300 53.267 52.037 -0.116 0.000 0.635 138 A CB -0.535 18.407 19.000 -0.096 0.000 0.810 138 A HN 0.231 nan 8.150 nan 0.000 0.446 139 V N -0.004 119.762 119.914 -0.246 0.000 2.358 139 V HA -0.225 3.891 4.120 -0.007 0.000 0.246 139 V C 2.522 178.181 176.094 -0.725 0.000 1.047 139 V CA 1.752 63.775 62.300 -0.462 0.000 1.035 139 V CB -0.767 30.789 31.823 -0.445 0.000 0.658 139 V HN 0.561 nan 8.190 nan 0.000 0.452 140 L N -0.196 120.753 121.223 -0.457 0.000 2.046 140 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 140 L C 2.694 179.459 176.870 -0.175 0.000 1.077 140 L CA 1.668 56.330 54.840 -0.297 0.000 0.747 140 L CB -0.624 41.355 42.059 -0.134 0.000 0.896 140 L HN 0.309 nan 8.230 nan 0.000 0.432 141 S N 0.054 115.671 115.700 -0.138 0.000 2.365 141 S HA -0.234 4.232 4.470 -0.007 0.000 0.225 141 S C 1.852 176.416 174.600 -0.060 0.000 1.039 141 S CA 1.560 59.721 58.200 -0.065 0.000 1.033 141 S CB -0.417 62.752 63.200 -0.051 0.000 0.887 141 S HN 0.233 nan 8.310 nan 0.000 0.447 142 L N 0.911 122.060 121.223 -0.124 0.000 1.990 142 L HA -0.161 4.175 4.340 -0.007 0.000 0.213 142 L C 2.064 178.943 176.870 0.015 0.000 1.072 142 L CA 1.883 56.675 54.840 -0.081 0.000 0.755 142 L CB -0.922 41.048 42.059 -0.150 0.000 0.889 142 L HN 0.270 nan 8.230 nan 0.000 0.432 143 Y N -0.027 120.236 120.300 -0.061 0.000 2.151 143 Y HA -0.265 4.280 4.550 -0.008 0.000 0.284 143 Y C 2.621 178.485 175.900 -0.059 0.000 1.166 143 Y CA 0.896 58.949 58.100 -0.078 0.000 1.163 143 Y CB -1.745 36.644 38.460 -0.118 0.000 0.974 143 Y HN 0.331 nan 8.280 nan 0.000 0.511 144 A N -0.140 122.744 122.820 0.106 0.000 1.978 144 A HA -0.200 4.115 4.320 -0.007 0.000 0.220 144 A C 2.337 179.953 177.584 0.052 0.000 1.170 144 A CA 2.084 54.159 52.037 0.062 0.000 0.636 144 A CB -1.031 18.002 19.000 0.055 0.000 0.810 144 A HN 0.488 nan 8.150 nan 0.000 0.448 145 S N -1.524 114.204 115.700 0.047 0.000 2.603 145 S HA 0.366 4.831 4.470 -0.007 0.000 0.220 145 S C 1.247 175.870 174.600 0.038 0.000 0.967 145 S CA 0.930 59.153 58.200 0.039 0.000 0.920 145 S CB -0.639 62.580 63.200 0.031 0.000 0.773 145 S HN 1.984 nan 8.310 nan 0.000 0.529 146 G N 1.032 109.858 108.800 0.044 0.000 2.225 146 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.264 146 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.264 146 G C -0.121 174.798 174.900 0.032 0.000 1.060 146 G CA -0.072 45.045 45.100 0.029 0.000 0.833 146 G HN 0.630 nan 8.290 nan 0.000 0.498 147 R N -1.087 119.448 120.500 0.059 0.000 2.686 147 R HA 0.637 4.972 4.340 -0.007 0.000 0.286 147 R C 1.283 177.641 176.300 0.097 0.000 0.969 147 R CA -0.113 56.019 56.100 0.053 0.000 0.898 147 R CB 1.312 31.636 30.300 0.041 0.000 1.183 147 R HN 0.300 nan 8.270 nan 0.000 0.456 148 T N -2.825 111.759 114.554 0.049 0.000 3.069 148 T HA 0.171 4.516 4.350 -0.007 0.000 0.252 148 T C 0.356 175.060 174.700 0.007 0.000 1.053 148 T CA 0.151 62.283 62.100 0.054 0.000 0.964 148 T CB 0.423 69.267 68.868 -0.041 0.000 1.005 148 T HN 0.404 nan 8.240 nan 0.000 0.532 149 T N 0.265 114.824 114.554 0.008 0.000 2.982 149 T HA 0.693 5.039 4.350 -0.007 0.000 0.321 149 T C -0.378 174.345 174.700 0.038 0.000 1.229 149 T CA -0.163 61.949 62.100 0.020 0.000 1.044 149 T CB 1.763 70.636 68.868 0.009 0.000 1.184 149 T HN 0.716 nan 8.240 nan 0.000 0.477 150 G N 1.098 109.926 108.800 0.047 0.000 2.341 150 G HA2 0.424 4.379 3.960 -0.007 0.000 0.293 150 G HA3 0.424 4.379 3.960 -0.007 0.000 0.293 150 G C -2.205 172.704 174.900 0.016 0.000 1.298 150 G CA -0.808 44.312 45.100 0.034 0.000 0.868 150 G HN 0.870 nan 8.290 nan 0.000 0.540 151 I N 0.472 121.045 120.570 0.004 0.000 2.406 151 I HA 0.677 4.842 4.170 -0.007 0.000 0.290 151 I C -0.579 175.536 176.117 -0.003 0.000 0.999 151 I CA -1.026 60.268 61.300 -0.010 0.000 1.124 151 I CB 1.656 39.635 38.000 -0.036 0.000 1.289 151 I HN 0.372 nan 8.210 nan 0.000 0.441 152 V N 7.957 127.866 119.914 -0.009 0.000 2.427 152 V HA 0.339 4.455 4.120 -0.007 0.000 0.286 152 V C -0.332 175.765 176.094 0.005 0.000 1.034 152 V CA -0.678 61.617 62.300 -0.008 0.000 0.893 152 V CB 1.609 33.414 31.823 -0.030 0.000 0.982 152 V HN 0.550 nan 8.190 nan 0.000 0.452 153 L N 4.493 125.723 121.223 0.010 0.000 2.264 153 L HA 0.582 4.918 4.340 -0.007 0.000 0.287 153 L C -0.580 176.297 176.870 0.011 0.000 1.039 153 L CA 0.177 55.025 54.840 0.012 0.000 0.829 153 L CB 0.961 43.028 42.059 0.013 0.000 1.211 153 L HN 0.649 nan 8.230 nan 0.000 0.427 154 D N 2.802 123.217 120.400 0.025 0.000 2.441 154 D HA 0.373 5.009 4.640 -0.007 0.000 0.231 154 D C -1.175 175.144 176.300 0.033 0.000 1.073 154 D CA 0.139 54.153 54.000 0.024 0.000 0.850 154 D CB 1.304 42.121 40.800 0.028 0.000 1.062 154 D HN 0.378 nan 8.370 nan 0.000 0.524 155 S N 2.626 118.329 115.700 0.005 0.000 2.659 155 S HA 0.746 5.212 4.470 -0.007 0.000 0.312 155 S C 0.205 174.794 174.600 -0.018 0.000 1.114 155 S CA -0.412 57.784 58.200 -0.007 0.000 1.063 155 S CB 0.806 63.996 63.200 -0.017 0.000 0.996 155 S HN 0.473 nan 8.310 nan 0.000 0.478 156 G N 2.616 111.407 108.800 -0.015 0.000 3.310 156 G HA2 0.266 4.221 3.960 -0.007 0.000 0.176 156 G HA3 0.266 4.221 3.960 -0.007 0.000 0.176 156 G C 0.134 175.009 174.900 -0.043 0.000 1.307 156 G CA -0.018 45.062 45.100 -0.034 0.000 0.935 156 G HN 0.614 nan 8.290 nan 0.000 0.628 157 D N -1.477 118.892 120.400 -0.052 0.000 2.338 157 D HA 0.158 4.794 4.640 -0.007 0.000 0.208 157 D C 2.057 178.309 176.300 -0.080 0.000 0.997 157 D CA 1.278 55.235 54.000 -0.072 0.000 0.880 157 D CB 0.148 40.893 40.800 -0.091 0.000 0.980 157 D HN 0.363 nan 8.370 nan 0.000 0.509 158 G N -0.568 108.199 108.800 -0.055 0.000 2.833 158 G HA2 0.351 4.307 3.960 -0.007 0.000 0.214 158 G HA3 0.351 4.307 3.960 -0.007 0.000 0.214 158 G C -0.178 174.774 174.900 0.088 0.000 1.075 158 G CA 0.198 45.281 45.100 -0.029 0.000 0.799 158 G HN 0.181 nan 8.290 nan 0.000 0.541 159 V N 0.055 119.994 119.914 0.043 0.000 3.147 159 V HA 0.654 4.770 4.120 -0.007 0.000 0.299 159 V C -1.578 174.495 176.094 -0.034 0.000 1.302 159 V CA -0.449 61.854 62.300 0.006 0.000 1.015 159 V CB 2.324 34.181 31.823 0.055 0.000 1.086 159 V HN 0.028 nan 8.190 nan 0.000 0.437 160 T N 4.154 118.616 114.554 -0.153 0.000 2.812 160 T HA 0.701 5.046 4.350 -0.007 0.000 0.282 160 T C -1.256 173.280 174.700 -0.273 0.000 0.990 160 T CA -0.194 61.827 62.100 -0.133 0.000 0.960 160 T CB 0.882 69.675 68.868 -0.124 0.000 0.948 160 T HN 0.781 nan 8.240 nan 0.000 0.438 161 H N 1.542 120.586 119.070 -0.044 0.000 2.637 161 H HA 0.467 5.019 4.556 -0.007 0.000 0.363 161 H C -0.404 174.899 175.328 -0.043 0.000 1.131 161 H CA -0.632 55.390 56.048 -0.043 0.000 1.183 161 H CB 1.364 31.104 29.762 -0.036 0.000 1.637 161 H HN 0.485 nan 8.280 nan 0.000 0.531 162 N N 1.417 120.166 118.700 0.080 0.000 2.476 162 N HA 0.392 5.127 4.740 -0.007 0.000 0.257 162 N C -1.546 173.987 175.510 0.039 0.000 0.970 162 N CA -0.416 52.654 53.050 0.034 0.000 0.938 162 N CB 1.286 39.770 38.487 -0.005 0.000 1.144 162 N HN 0.146 nan 8.380 nan 0.000 0.500 163 V N 4.244 124.170 119.914 0.020 0.000 2.349 163 V HA 0.468 4.583 4.120 -0.007 0.000 0.284 163 V C -2.192 173.896 176.094 -0.009 0.000 1.014 163 V CA -1.772 60.529 62.300 0.001 0.000 0.826 163 V CB 1.175 32.983 31.823 -0.026 0.000 1.009 163 V HN 0.550 nan 8.190 nan 0.000 0.431 164 P HA 0.579 nan 4.420 nan 0.000 0.282 164 P C -0.856 176.464 177.300 0.033 0.000 1.249 164 P CA -0.263 62.839 63.100 0.003 0.000 0.806 164 P CB 1.519 33.213 31.700 -0.010 0.000 0.984 165 I N 2.330 122.934 120.570 0.055 0.000 2.607 165 I HA 0.353 4.519 4.170 -0.007 0.000 0.290 165 I C -1.175 175.043 176.117 0.170 0.000 1.129 165 I CA -0.928 60.425 61.300 0.089 0.000 1.042 165 I CB 2.354 40.362 38.000 0.013 0.000 1.242 165 I HN 0.276 nan 8.210 nan 0.000 0.421 166 Y N 4.704 125.045 120.300 0.068 0.000 2.361 166 Y HA 0.310 4.856 4.550 -0.007 0.000 0.337 166 Y C 0.329 176.291 175.900 0.103 0.000 0.965 166 Y CA -0.701 57.447 58.100 0.081 0.000 1.091 166 Y CB 1.349 39.865 38.460 0.093 0.000 1.182 166 Y HN 0.719 nan 8.280 nan 0.000 0.450 167 E N 4.274 124.224 120.200 -0.417 0.000 2.328 167 E HA -0.314 4.032 4.350 -0.007 0.000 0.233 167 E C 1.123 177.555 176.600 -0.281 0.000 1.219 167 E CA 0.973 57.160 56.400 -0.353 0.000 0.717 167 E CB -1.329 28.138 29.700 -0.389 0.000 1.210 167 E HN 1.239 nan 8.360 nan 0.000 0.381 168 G N -1.025 107.687 108.800 -0.148 0.000 2.320 168 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.242 168 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.242 168 G C 0.027 174.851 174.900 -0.126 0.000 1.033 168 G CA 0.403 45.438 45.100 -0.108 0.000 0.620 168 G HN 0.367 nan 8.290 nan 0.000 0.517 169 Y N 1.882 122.237 120.300 0.092 0.000 2.336 169 Y HA 0.578 5.124 4.550 -0.007 0.000 0.335 169 Y C 0.933 176.880 175.900 0.078 0.000 1.046 169 Y CA -0.306 57.850 58.100 0.093 0.000 1.198 169 Y CB 1.252 39.779 38.460 0.112 0.000 1.182 169 Y HN 0.455 nan 8.280 nan 0.000 0.502 170 A N 5.438 128.373 122.820 0.192 0.000 2.404 170 A HA 0.367 4.682 4.320 -0.007 0.000 0.273 170 A C -0.303 177.351 177.584 0.117 0.000 1.144 170 A CA -0.597 51.503 52.037 0.105 0.000 0.806 170 A CB -0.246 18.777 19.000 0.040 0.000 1.080 170 A HN 0.863 nan 8.150 nan 0.000 0.509 171 L N 5.307 126.591 121.223 0.101 0.000 2.407 171 L HA 0.188 4.524 4.340 -0.007 0.000 0.282 171 L C -1.378 175.531 176.870 0.066 0.000 1.110 171 L CA -1.386 53.508 54.840 0.089 0.000 0.863 171 L CB 0.973 43.074 42.059 0.068 0.000 1.207 171 L HN 0.577 nan 8.230 nan 0.000 0.454 172 P HA -0.106 nan 4.420 nan 0.000 0.221 172 P C 1.165 178.431 177.300 -0.057 0.000 1.155 172 P CA 1.095 64.192 63.100 -0.004 0.000 0.812 172 P CB 0.133 31.814 31.700 -0.032 0.000 0.801 173 H N -0.655 118.412 119.070 -0.004 0.000 2.559 173 H HA 0.237 4.789 4.556 -0.007 0.000 0.273 173 H C 1.267 176.583 175.328 -0.020 0.000 1.000 173 H CA 1.062 57.103 56.048 -0.012 0.000 1.195 173 H CB 0.161 29.912 29.762 -0.019 0.000 1.368 173 H HN 0.129 nan 8.280 nan 0.000 0.592 174 A N 0.609 123.469 122.820 0.067 0.000 2.390 174 A HA 0.216 4.531 4.320 -0.007 0.000 0.232 174 A C 0.846 178.430 177.584 0.000 0.000 1.233 174 A CA -0.323 51.724 52.037 0.018 0.000 0.907 174 A CB 0.191 19.191 19.000 0.001 0.000 0.967 174 A HN 0.079 nan 8.150 nan 0.000 0.512 175 I N 1.937 122.511 120.570 0.007 0.000 2.496 175 I HA 0.186 4.351 4.170 -0.007 0.000 0.285 175 I C -0.299 175.833 176.117 0.025 0.000 1.080 175 I CA 0.131 61.444 61.300 0.022 0.000 1.404 175 I CB 0.926 38.946 38.000 0.033 0.000 1.403 175 I HN 0.175 nan 8.210 nan 0.000 0.539 176 M N 6.828 126.443 119.600 0.026 0.000 2.294 176 M HA 0.462 4.938 4.480 -0.007 0.000 0.335 176 M C -0.375 175.902 176.300 -0.038 0.000 1.079 176 M CA -0.398 54.894 55.300 -0.013 0.000 0.982 176 M CB 1.711 34.288 32.600 -0.039 0.000 1.651 176 M HN 0.567 nan 8.290 nan 0.000 0.437 177 R N 2.517 122.949 120.500 -0.113 0.000 2.732 177 R HA 0.840 5.175 4.340 -0.007 0.000 0.278 177 R C -1.871 174.265 176.300 -0.273 0.000 0.976 177 R CA -0.746 55.162 56.100 -0.321 0.000 0.963 177 R CB 1.674 31.821 30.300 -0.255 0.000 1.150 177 R HN 0.581 nan 8.270 nan 0.000 0.478 178 L N 2.884 123.902 121.223 -0.341 0.000 2.611 178 L HA 0.323 4.659 4.340 -0.007 0.000 0.263 178 L C -1.722 175.000 176.870 -0.245 0.000 0.969 178 L CA -0.273 54.423 54.840 -0.239 0.000 0.894 178 L CB 1.894 43.840 42.059 -0.188 0.000 1.229 178 L HN 0.626 nan 8.230 nan 0.000 0.416 179 D N 5.645 125.891 120.400 -0.257 0.000 2.767 179 D HA 0.340 4.975 4.640 -0.007 0.000 0.231 179 D C -0.557 175.660 176.300 -0.139 0.000 1.105 179 D CA 0.902 54.727 54.000 -0.292 0.000 1.024 179 D CB -0.150 40.326 40.800 -0.540 0.000 1.123 179 D HN 0.475 nan 8.370 nan 0.000 0.470 180 L N 0.451 121.615 121.223 -0.099 0.000 2.661 180 L HA 0.615 4.950 4.340 -0.007 0.000 0.263 180 L C -1.285 175.549 176.870 -0.059 0.000 0.956 180 L CA -0.254 54.545 54.840 -0.068 0.000 0.918 180 L CB 0.885 42.890 42.059 -0.091 0.000 1.280 180 L HN 0.210 nan 8.230 nan 0.000 0.416 181 A N 2.834 125.634 122.820 -0.032 0.000 3.005 181 A HA 0.740 5.056 4.320 -0.007 0.000 0.282 181 A C 0.962 178.541 177.584 -0.008 0.000 1.218 181 A CA 0.173 52.197 52.037 -0.022 0.000 0.703 181 A CB 0.112 19.099 19.000 -0.022 0.000 1.387 181 A HN 0.755 nan 8.150 nan 0.000 0.592 182 G N -0.392 108.403 108.800 -0.009 0.000 2.469 182 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.219 182 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.219 182 G C 1.493 176.383 174.900 -0.017 0.000 1.150 182 G CA 1.483 46.582 45.100 -0.002 0.000 0.763 182 G HN 0.691 nan 8.290 nan 0.000 0.561 183 R N 0.115 120.583 120.500 -0.055 0.000 2.075 183 R HA -0.069 4.267 4.340 -0.007 0.000 0.232 183 R C 2.143 178.421 176.300 -0.038 0.000 1.126 183 R CA 1.543 57.598 56.100 -0.075 0.000 0.963 183 R CB -0.217 29.990 30.300 -0.154 0.000 0.858 183 R HN 0.266 nan 8.270 nan 0.000 0.435 184 D N 0.509 120.895 120.400 -0.025 0.000 2.144 184 D HA -0.158 4.478 4.640 -0.007 0.000 0.199 184 D C 1.949 178.266 176.300 0.028 0.000 0.984 184 D CA 1.104 55.104 54.000 -0.001 0.000 0.834 184 D CB -0.018 40.774 40.800 -0.013 0.000 0.955 184 D HN 0.298 nan 8.370 nan 0.000 0.465 185 L N 0.645 121.883 121.223 0.026 0.000 2.141 185 L HA -0.109 4.227 4.340 -0.007 0.000 0.209 185 L C 2.504 179.421 176.870 0.078 0.000 1.094 185 L CA 0.916 55.793 54.840 0.060 0.000 0.763 185 L CB -0.681 41.428 42.059 0.084 0.000 0.908 185 L HN -0.015 nan 8.230 nan 0.000 0.437 186 T N -0.787 113.788 114.554 0.036 0.000 2.777 186 T HA -0.143 4.202 4.350 -0.007 0.000 0.266 186 T C 1.406 176.108 174.700 0.004 0.000 1.040 186 T CA 1.418 63.517 62.100 -0.002 0.000 1.141 186 T CB -0.196 68.656 68.868 -0.026 0.000 0.868 186 T HN 0.290 nan 8.240 nan 0.000 0.444 187 D N 0.140 120.556 120.400 0.028 0.000 2.123 187 D HA -0.083 4.553 4.640 -0.007 0.000 0.196 187 D C 1.637 177.983 176.300 0.077 0.000 0.992 187 D CA 0.902 54.928 54.000 0.043 0.000 0.833 187 D CB -0.388 40.439 40.800 0.045 0.000 0.954 187 D HN 0.388 nan 8.370 nan 0.000 0.455 188 Y N 0.934 121.217 120.300 -0.029 0.000 2.114 188 Y HA -0.146 4.399 4.550 -0.007 0.000 0.284 188 Y C 2.108 177.981 175.900 -0.044 0.000 1.143 188 Y CA 0.948 59.030 58.100 -0.029 0.000 1.135 188 Y CB -0.561 37.874 38.460 -0.041 0.000 0.980 188 Y HN -0.049 nan 8.280 nan 0.000 0.499 189 L N 0.154 121.344 121.223 -0.055 0.000 2.127 189 L HA -0.247 4.089 4.340 -0.007 0.000 0.211 189 L C 2.143 178.915 176.870 -0.163 0.000 1.089 189 L CA 1.841 56.588 54.840 -0.156 0.000 0.757 189 L CB -0.760 41.231 42.059 -0.115 0.000 0.899 189 L HN 0.355 nan 8.230 nan 0.000 0.434 190 M N -0.853 118.682 119.600 -0.108 0.000 2.117 190 M HA -0.241 4.235 4.480 -0.007 0.000 0.262 190 M C 2.315 178.615 176.300 0.001 0.000 1.065 190 M CA 2.024 57.303 55.300 -0.035 0.000 1.114 190 M CB -0.376 32.234 32.600 0.017 0.000 1.361 190 M HN 0.249 nan 8.290 nan 0.000 0.408 191 K N 1.514 121.871 120.400 -0.072 0.000 2.001 191 K HA -0.162 4.153 4.320 -0.007 0.000 0.208 191 K C 1.726 178.242 176.600 -0.140 0.000 1.048 191 K CA 1.614 57.846 56.287 -0.091 0.000 0.932 191 K CB -0.351 32.080 32.500 -0.115 0.000 0.715 191 K HN 0.505 nan 8.250 nan 0.000 0.437 192 I N -1.090 119.306 120.570 -0.290 0.000 3.176 192 I HA -0.065 4.101 4.170 -0.007 0.000 0.275 192 I C 1.378 177.427 176.117 -0.114 0.000 1.298 192 I CA 0.732 61.873 61.300 -0.265 0.000 1.445 192 I CB -0.003 37.730 38.000 -0.444 0.000 1.075 192 I HN 0.095 nan 8.210 nan 0.000 0.482 193 L N 0.615 121.825 121.223 -0.022 0.000 2.375 193 L HA 0.001 4.336 4.340 -0.007 0.000 0.215 193 L C 2.393 179.370 176.870 0.179 0.000 1.108 193 L CA 0.741 55.673 54.840 0.154 0.000 0.830 193 L CB -0.438 41.783 42.059 0.269 0.000 0.959 193 L HN 0.234 nan 8.230 nan 0.000 0.457 194 T N -0.172 114.442 114.554 0.100 0.000 2.867 194 T HA -0.165 4.180 4.350 -0.007 0.000 0.268 194 T C 1.552 176.237 174.700 -0.025 0.000 1.057 194 T CA 1.388 63.516 62.100 0.047 0.000 1.136 194 T CB -0.140 68.746 68.868 0.031 0.000 0.874 194 T HN 0.557 nan 8.240 nan 0.000 0.466 195 E N 1.074 121.250 120.200 -0.039 0.000 2.482 195 E HA -0.046 4.300 4.350 -0.007 0.000 0.196 195 E C 2.055 178.602 176.600 -0.089 0.000 1.047 195 E CA 0.401 56.767 56.400 -0.057 0.000 0.869 195 E CB -0.090 29.581 29.700 -0.048 0.000 0.836 195 E HN 0.345 nan 8.360 nan 0.000 0.520 196 R N 0.182 120.606 120.500 -0.127 0.000 2.290 196 R HA 0.074 4.410 4.340 -0.007 0.000 0.197 196 R C 0.921 176.983 176.300 -0.398 0.000 0.913 196 R CA 0.814 56.776 56.100 -0.231 0.000 1.040 196 R CB 0.351 30.520 30.300 -0.219 0.000 0.992 196 R HN 0.321 nan 8.270 nan 0.000 0.500 197 G N -0.751 107.858 108.800 -0.320 0.000 2.211 197 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.201 197 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.201 197 G C -0.197 174.545 174.900 -0.264 0.000 0.997 197 G CA -0.251 44.673 45.100 -0.292 0.000 0.652 197 G HN 0.269 nan 8.290 nan 0.000 0.500 198 Y N 0.573 120.851 120.300 -0.036 0.000 2.281 198 Y HA 0.582 5.127 4.550 -0.007 0.000 0.337 198 Y C 1.248 177.023 175.900 -0.207 0.000 1.304 198 Y CA 0.237 58.252 58.100 -0.143 0.000 1.465 198 Y CB 1.479 39.916 38.460 -0.038 0.000 1.350 198 Y HN 0.102 nan 8.280 nan 0.000 0.575 199 S N 1.776 117.314 115.700 -0.270 0.000 2.204 199 S HA 0.393 4.859 4.470 -0.007 0.000 0.147 199 S C -1.494 172.918 174.600 -0.313 0.000 1.711 199 S CA -0.629 57.446 58.200 -0.209 0.000 1.274 199 S CB -0.867 62.253 63.200 -0.133 0.000 1.257 199 S HN 0.463 nan 8.310 nan 0.000 0.404 200 F N 2.102 122.077 119.950 0.043 0.000 2.390 200 F HA 0.408 4.930 4.527 -0.007 0.000 0.361 200 F C 1.001 176.807 175.800 0.011 0.000 1.124 200 F CA -0.377 57.633 58.000 0.017 0.000 1.149 200 F CB 1.363 40.361 39.000 -0.003 0.000 1.160 200 F HN 0.222 nan 8.300 nan 0.000 0.501 201 V N -0.361 119.637 119.914 0.140 0.000 3.245 201 V HA -0.000 4.115 4.120 -0.007 0.000 0.246 201 V C 0.891 177.031 176.094 0.076 0.000 1.487 201 V CA 0.429 62.783 62.300 0.090 0.000 1.154 201 V CB 0.361 32.214 31.823 0.049 0.000 0.971 201 V HN 0.712 nan 8.190 nan 0.000 0.443 202 T N -1.171 113.428 114.554 0.074 0.000 2.828 202 T HA 0.122 4.468 4.350 -0.007 0.000 0.290 202 T C 1.287 176.029 174.700 0.069 0.000 1.019 202 T CA 0.681 62.818 62.100 0.060 0.000 1.031 202 T CB 1.226 70.123 68.868 0.049 0.000 1.001 202 T HN 0.208 nan 8.240 nan 0.000 0.531 203 T N 1.233 115.820 114.554 0.056 0.000 2.788 203 T HA -0.038 4.307 4.350 -0.007 0.000 0.268 203 T C 2.375 177.109 174.700 0.058 0.000 1.044 203 T CA 1.238 63.372 62.100 0.057 0.000 1.139 203 T CB -0.761 68.136 68.868 0.049 0.000 0.867 203 T HN 0.800 nan 8.240 nan 0.000 0.454 204 A N 1.739 124.592 122.820 0.055 0.000 1.873 204 A HA -0.088 4.228 4.320 -0.007 0.000 0.215 204 A C 2.222 179.854 177.584 0.079 0.000 1.186 204 A CA 1.339 53.411 52.037 0.057 0.000 0.616 204 A CB -0.526 18.504 19.000 0.050 0.000 0.823 204 A HN 0.526 nan 8.150 nan 0.000 0.442 205 E N -0.864 119.400 120.200 0.106 0.000 2.204 205 E HA -0.194 4.152 4.350 -0.007 0.000 0.195 205 E C 2.210 178.891 176.600 0.136 0.000 0.990 205 E CA 0.924 57.432 56.400 0.179 0.000 0.821 205 E CB -0.118 29.724 29.700 0.237 0.000 0.750 205 E HN 0.590 nan 8.360 nan 0.000 0.477 206 R N 0.932 121.481 120.500 0.082 0.000 2.092 206 R HA -0.130 4.205 4.340 -0.007 0.000 0.231 206 R C 1.818 178.115 176.300 -0.005 0.000 1.119 206 R CA 1.106 57.223 56.100 0.028 0.000 0.970 206 R CB 0.193 30.515 30.300 0.037 0.000 0.864 206 R HN 0.019 nan 8.270 nan 0.000 0.440 207 E N 0.569 120.783 120.200 0.023 0.000 2.204 207 E HA -0.168 4.178 4.350 -0.007 0.000 0.194 207 E C 1.976 178.580 176.600 0.007 0.000 0.989 207 E CA 0.925 57.335 56.400 0.018 0.000 0.824 207 E CB -0.089 29.633 29.700 0.037 0.000 0.756 207 E HN 0.502 nan 8.360 nan 0.000 0.477 208 I N 0.406 120.986 120.570 0.018 0.000 2.202 208 I HA -0.215 3.951 4.170 -0.007 0.000 0.242 208 I C 2.345 178.362 176.117 -0.166 0.000 1.091 208 I CA 0.700 62.013 61.300 0.021 0.000 1.368 208 I CB -0.256 37.817 38.000 0.121 0.000 1.058 208 I HN -0.071 nan 8.210 nan 0.000 0.410 209 V N 0.945 120.689 119.914 -0.283 0.000 2.407 209 V HA -0.272 3.844 4.120 -0.007 0.000 0.248 209 V C 2.634 178.570 176.094 -0.263 0.000 1.055 209 V CA 1.816 63.855 62.300 -0.434 0.000 1.049 209 V CB -0.819 30.737 31.823 -0.444 0.000 0.662 209 V HN 0.422 nan 8.190 nan 0.000 0.455 210 R N 0.229 120.641 120.500 -0.145 0.000 2.105 210 R HA -0.248 4.088 4.340 -0.007 0.000 0.239 210 R C 2.103 178.353 176.300 -0.083 0.000 1.135 210 R CA 2.279 58.325 56.100 -0.089 0.000 0.967 210 R CB -0.429 29.843 30.300 -0.047 0.000 0.861 210 R HN 0.606 nan 8.270 nan 0.000 0.442 211 D N 0.173 120.531 120.400 -0.069 0.000 2.117 211 D HA -0.132 4.503 4.640 -0.007 0.000 0.197 211 D C 1.926 178.186 176.300 -0.067 0.000 0.987 211 D CA 1.361 55.354 54.000 -0.011 0.000 0.829 211 D CB -0.045 40.814 40.800 0.099 0.000 0.961 211 D HN 0.322 nan 8.370 nan 0.000 0.460 212 I N 0.336 120.732 120.570 -0.290 0.000 2.127 212 I HA -0.274 3.892 4.170 -0.007 0.000 0.241 212 I C 2.578 178.588 176.117 -0.179 0.000 1.075 212 I CA 1.257 62.292 61.300 -0.442 0.000 1.334 212 I CB -0.394 37.165 38.000 -0.735 0.000 1.040 212 I HN 0.067 nan 8.210 nan 0.000 0.405 213 K N 1.219 121.534 120.400 -0.142 0.000 2.074 213 K HA -0.253 4.063 4.320 -0.007 0.000 0.209 213 K C 1.866 178.478 176.600 0.019 0.000 1.048 213 K CA 1.990 58.267 56.287 -0.016 0.000 0.926 213 K CB -0.080 32.419 32.500 -0.001 0.000 0.713 213 K HN 0.402 nan 8.250 nan 0.000 0.444 214 E N -0.437 119.741 120.200 -0.038 0.000 2.285 214 E HA -0.081 4.265 4.350 -0.007 0.000 0.194 214 E C 1.774 178.369 176.600 -0.009 0.000 0.997 214 E CA 0.544 56.908 56.400 -0.059 0.000 0.845 214 E CB 0.301 29.963 29.700 -0.064 0.000 0.782 214 E HN 0.188 nan 8.360 nan 0.000 0.491 215 K N -0.070 120.346 120.400 0.026 0.000 2.276 215 K HA 0.144 4.459 4.320 -0.007 0.000 0.198 215 K C 1.848 178.499 176.600 0.085 0.000 1.052 215 K CA 0.510 56.835 56.287 0.064 0.000 0.984 215 K CB 0.631 33.202 32.500 0.118 0.000 0.836 215 K HN 0.146 nan 8.250 nan 0.000 0.490 216 L N -0.373 120.903 121.223 0.089 0.000 2.730 216 L HA 0.212 4.548 4.340 -0.007 0.000 0.236 216 L C 0.817 177.817 176.870 0.217 0.000 1.061 216 L CA -0.263 54.653 54.840 0.127 0.000 0.898 216 L CB 0.243 42.356 42.059 0.090 0.000 1.270 216 L HN -0.121 nan 8.230 nan 0.000 0.500 217 C N 1.447 120.867 119.300 0.201 0.000 2.665 217 C HA 0.152 4.607 4.460 -0.007 0.000 0.416 217 C C 0.205 175.459 174.990 0.440 0.000 1.305 217 C CA -0.128 59.049 59.018 0.264 0.000 1.903 217 C CB -1.211 26.693 27.740 0.274 0.000 2.704 217 C HN 0.384 nan 8.230 nan 0.000 0.629 218 Y N -0.734 119.681 120.300 0.193 0.000 2.655 218 Y HA 0.726 5.272 4.550 -0.007 0.000 0.336 218 Y C -1.053 174.919 175.900 0.122 0.000 1.154 218 Y CA -1.407 56.809 58.100 0.193 0.000 1.055 218 Y CB 0.647 39.197 38.460 0.151 0.000 1.295 218 Y HN 0.230 nan 8.280 nan 0.000 0.465 219 V N 2.533 122.539 119.914 0.153 0.000 2.350 219 V HA 0.663 4.779 4.120 -0.007 0.000 0.276 219 V C 0.390 176.496 176.094 0.020 0.000 1.028 219 V CA -0.567 61.741 62.300 0.015 0.000 0.860 219 V CB 0.576 32.462 31.823 0.107 0.000 0.990 219 V HN 0.986 nan 8.190 nan 0.000 0.453 220 A N 4.362 127.106 122.820 -0.126 0.000 2.511 220 A HA 0.294 4.609 4.320 -0.007 0.000 0.242 220 A C 1.021 178.525 177.584 -0.133 0.000 1.069 220 A CA -0.177 51.761 52.037 -0.164 0.000 0.763 220 A CB 0.145 18.909 19.000 -0.394 0.000 1.001 220 A HN 0.864 nan 8.150 nan 0.000 0.498 221 L N 1.008 122.175 121.223 -0.093 0.000 2.141 221 L HA 0.079 4.415 4.340 -0.007 0.000 0.209 221 L C 0.246 177.034 176.870 -0.137 0.000 1.094 221 L CA 2.147 56.922 54.840 -0.110 0.000 0.763 221 L CB -0.423 41.597 42.059 -0.066 0.000 0.908 221 L HN 0.784 nan 8.230 nan 0.000 0.437 222 D N -2.501 117.821 120.400 -0.131 0.000 2.616 222 D HA 0.079 4.715 4.640 -0.007 0.000 0.238 222 D C 0.480 176.724 176.300 -0.094 0.000 1.354 222 D CA -0.470 53.472 54.000 -0.098 0.000 0.970 222 D CB 0.489 41.240 40.800 -0.080 0.000 1.369 222 D HN -0.012 nan 8.370 nan 0.000 0.585 223 F N 3.170 123.012 119.950 -0.180 0.000 2.043 223 F HA -0.127 4.396 4.527 -0.007 0.000 0.297 223 F C 1.937 177.678 175.800 -0.099 0.000 1.121 223 F CA 1.919 59.831 58.000 -0.147 0.000 1.199 223 F CB 0.143 39.129 39.000 -0.024 0.000 0.968 223 F HN 0.525 nan 8.300 nan 0.000 0.478 224 E N -0.030 120.198 120.200 0.046 0.000 2.038 224 E HA -0.281 4.064 4.350 -0.007 0.000 0.195 224 E C 1.987 178.497 176.600 -0.151 0.000 1.000 224 E CA 1.572 57.943 56.400 -0.050 0.000 0.803 224 E CB -0.236 29.498 29.700 0.057 0.000 0.750 224 E HN 0.416 nan 8.360 nan 0.000 0.448 225 N N 0.815 119.442 118.700 -0.122 0.000 2.037 225 N HA -0.232 4.503 4.740 -0.007 0.000 0.196 225 N C 1.732 177.121 175.510 -0.202 0.000 1.034 225 N CA 1.540 54.511 53.050 -0.131 0.000 0.861 225 N CB -0.508 37.912 38.487 -0.112 0.000 1.039 225 N HN 0.164 nan 8.380 nan 0.000 0.427 226 E N 0.013 120.006 120.200 -0.345 0.000 2.077 226 E HA -0.020 4.326 4.350 -0.007 0.000 0.193 226 E C 1.801 178.177 176.600 -0.373 0.000 0.989 226 E CA 0.879 56.963 56.400 -0.527 0.000 0.800 226 E CB -0.077 28.967 29.700 -1.094 0.000 0.746 226 E HN 0.201 nan 8.360 nan 0.000 0.452 227 M N -0.214 119.162 119.600 -0.373 0.000 2.159 227 M HA -0.078 4.398 4.480 -0.007 0.000 0.263 227 M C 2.256 178.510 176.300 -0.077 0.000 1.063 227 M CA 1.527 56.728 55.300 -0.164 0.000 1.110 227 M CB -1.081 31.308 32.600 -0.352 0.000 1.374 227 M HN 0.237 nan 8.290 nan 0.000 0.411 228 A N -0.265 122.494 122.820 -0.102 0.000 1.930 228 A HA -0.104 4.212 4.320 -0.007 0.000 0.217 228 A C 2.261 179.826 177.584 -0.033 0.000 1.175 228 A CA 1.996 54.001 52.037 -0.054 0.000 0.627 228 A CB -0.963 18.004 19.000 -0.054 0.000 0.815 228 A HN 0.484 nan 8.150 nan 0.000 0.443 229 T N 0.042 114.570 114.554 -0.043 0.000 2.904 229 T HA 0.108 4.453 4.350 -0.007 0.000 0.267 229 T C 2.098 176.813 174.700 0.026 0.000 1.059 229 T CA 1.218 63.309 62.100 -0.015 0.000 1.137 229 T CB -0.216 68.634 68.868 -0.029 0.000 0.879 229 T HN 0.553 nan 8.240 nan 0.000 0.467 230 A N 1.273 124.127 122.820 0.057 0.000 1.930 230 A HA 0.423 4.739 4.320 -0.007 0.000 0.215 230 A C 2.610 180.219 177.584 0.042 0.000 1.176 230 A CA 1.288 53.377 52.037 0.087 0.000 0.632 230 A CB -0.921 18.174 19.000 0.157 0.000 0.819 230 A HN 0.463 nan 8.150 nan 0.000 0.445 231 A N 0.450 123.284 122.820 0.023 0.000 1.902 231 A HA -0.091 4.225 4.320 -0.007 0.000 0.217 231 A C 2.469 180.058 177.584 0.009 0.000 1.181 231 A CA 2.381 54.425 52.037 0.011 0.000 0.623 231 A CB -0.782 18.219 19.000 0.002 0.000 0.818 231 A HN 0.919 nan 8.150 nan 0.000 0.443 232 S N -1.140 114.565 115.700 0.007 0.000 2.478 232 S HA 0.195 4.661 4.470 -0.007 0.000 0.222 232 S C 0.900 175.505 174.600 0.008 0.000 1.008 232 S CA 0.607 58.810 58.200 0.005 0.000 0.928 232 S CB -0.395 62.805 63.200 -0.001 0.000 0.781 232 S HN 0.990 nan 8.310 nan 0.000 0.518 233 S N 0.875 116.583 115.700 0.015 0.000 2.720 233 S HA 0.642 5.108 4.470 -0.007 0.000 0.287 233 S C 0.002 174.619 174.600 0.028 0.000 1.168 233 S CA -0.071 58.140 58.200 0.018 0.000 0.832 233 S CB 1.312 64.521 63.200 0.014 0.000 1.166 233 S HN 0.471 nan 8.310 nan 0.000 0.493 234 S N -0.405 115.312 115.700 0.028 0.000 2.601 234 S HA 0.194 4.660 4.470 -0.007 0.000 0.244 234 S C 1.304 175.929 174.600 0.041 0.000 1.001 234 S CA 0.244 58.466 58.200 0.037 0.000 0.984 234 S CB -0.506 62.713 63.200 0.031 0.000 0.842 234 S HN 0.991 nan 8.310 nan 0.000 0.474 235 S N 1.854 117.577 115.700 0.038 0.000 2.423 235 S HA 0.108 4.573 4.470 -0.007 0.000 0.231 235 S C 1.412 176.040 174.600 0.047 0.000 1.014 235 S CA 0.370 58.589 58.200 0.032 0.000 0.965 235 S CB -0.736 62.476 63.200 0.020 0.000 0.785 235 S HN 0.599 nan 8.310 nan 0.000 0.495 236 L N 0.949 122.221 121.223 0.082 0.000 2.611 236 L HA 0.328 4.663 4.340 -0.007 0.000 0.229 236 L C 0.428 177.378 176.870 0.133 0.000 1.137 236 L CA 0.044 54.964 54.840 0.133 0.000 0.901 236 L CB -0.313 41.892 42.059 0.243 0.000 1.098 236 L HN 0.324 nan 8.230 nan 0.000 0.456 237 E N 1.206 121.461 120.200 0.091 0.000 2.343 237 E HA 0.287 4.633 4.350 -0.007 0.000 0.269 237 E C -0.318 176.329 176.600 0.077 0.000 1.047 237 E CA -0.173 56.277 56.400 0.084 0.000 0.874 237 E CB 1.116 30.857 29.700 0.069 0.000 1.033 237 E HN -0.072 nan 8.360 nan 0.000 0.409 238 K N 0.955 121.406 120.400 0.084 0.000 2.435 238 K HA 0.412 4.727 4.320 -0.007 0.000 0.251 238 K C -0.899 175.758 176.600 0.094 0.000 0.954 238 K CA -0.742 55.595 56.287 0.082 0.000 0.820 238 K CB 2.259 34.814 32.500 0.091 0.000 1.292 238 K HN 0.339 nan 8.250 nan 0.000 0.436 239 S N 0.992 116.746 115.700 0.089 0.000 2.585 239 S HA 0.429 4.895 4.470 -0.007 0.000 0.277 239 S C -1.051 173.636 174.600 0.146 0.000 1.241 239 S CA -0.510 57.748 58.200 0.098 0.000 1.041 239 S CB 0.522 63.757 63.200 0.059 0.000 0.987 239 S HN 0.484 nan 8.310 nan 0.000 0.512 240 Y N 1.660 121.957 120.300 -0.005 0.000 2.346 240 Y HA 0.321 4.867 4.550 -0.007 0.000 0.332 240 Y C -0.416 175.474 175.900 -0.017 0.000 0.985 240 Y CA -0.666 57.423 58.100 -0.018 0.000 1.112 240 Y CB 1.055 39.490 38.460 -0.042 0.000 1.170 240 Y HN 0.695 nan 8.280 nan 0.000 0.447 241 E N 7.280 127.176 120.200 -0.506 0.000 2.052 241 E HA 0.272 4.618 4.350 -0.007 0.000 0.283 241 E C -0.791 175.488 176.600 -0.535 0.000 1.071 241 E CA -0.275 55.898 56.400 -0.379 0.000 0.851 241 E CB 0.479 30.024 29.700 -0.257 0.000 1.066 241 E HN 0.778 nan 8.360 nan 0.000 0.396 242 L N 5.571 126.654 121.223 -0.233 0.000 2.474 242 L HA 0.085 4.421 4.340 -0.007 0.000 0.259 242 L C -1.341 175.487 176.870 -0.070 0.000 1.232 242 L CA -1.392 53.407 54.840 -0.067 0.000 0.821 242 L CB 0.034 42.139 42.059 0.075 0.000 1.108 242 L HN 0.519 nan 8.230 nan 0.000 0.495 243 P HA -0.184 nan 4.420 nan 0.000 0.216 243 P C 0.695 177.988 177.300 -0.011 0.000 1.153 243 P CA 1.257 64.353 63.100 -0.007 0.000 0.858 243 P CB -0.048 31.669 31.700 0.027 0.000 0.789 244 D N -2.015 118.386 120.400 0.001 0.000 2.371 244 D HA 0.001 4.637 4.640 -0.007 0.000 0.221 244 D C 1.519 177.813 176.300 -0.011 0.000 0.986 244 D CA 1.193 55.191 54.000 -0.002 0.000 0.899 244 D CB -0.789 40.014 40.800 0.005 0.000 0.902 244 D HN 0.317 nan 8.370 nan 0.000 0.530 245 G N 0.262 109.048 108.800 -0.023 0.000 2.259 245 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.217 245 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.217 245 G C 0.198 175.083 174.900 -0.025 0.000 1.001 245 G CA 0.098 45.180 45.100 -0.029 0.000 0.627 245 G HN 0.679 nan 8.290 nan 0.000 0.501 246 Q N 0.723 120.516 119.800 -0.012 0.000 2.394 246 Q HA 0.656 4.992 4.340 -0.007 0.000 0.248 246 Q C -0.265 175.733 176.000 -0.003 0.000 0.992 246 Q CA -0.448 55.356 55.803 0.000 0.000 0.888 246 Q CB 1.963 30.709 28.738 0.014 0.000 1.257 246 Q HN 0.281 nan 8.270 nan 0.000 0.462 247 V N 3.639 123.560 119.914 0.012 0.000 2.547 247 V HA 0.563 4.679 4.120 -0.007 0.000 0.299 247 V C 0.107 176.235 176.094 0.057 0.000 1.040 247 V CA -0.681 61.631 62.300 0.021 0.000 0.913 247 V CB 1.284 33.117 31.823 0.017 0.000 0.992 247 V HN 0.850 nan 8.190 nan 0.000 0.449 248 I N 0.745 121.361 120.570 0.076 0.000 3.042 248 I HA 0.806 4.971 4.170 -0.007 0.000 0.310 248 I C -0.447 175.742 176.117 0.120 0.000 1.117 248 I CA -0.380 60.962 61.300 0.071 0.000 1.003 248 I CB 2.737 40.627 38.000 -0.182 0.000 1.228 248 I HN 0.457 nan 8.210 nan 0.000 0.443 249 T N 5.172 119.845 114.554 0.199 0.000 2.823 249 T HA 0.687 5.032 4.350 -0.007 0.000 0.279 249 T C -0.458 174.362 174.700 0.200 0.000 0.998 249 T CA -0.377 61.828 62.100 0.175 0.000 0.994 249 T CB 1.457 70.419 68.868 0.156 0.000 0.960 249 T HN 0.696 nan 8.240 nan 0.000 0.448 250 I N 0.125 120.766 120.570 0.120 0.000 2.647 250 I HA 0.893 5.059 4.170 -0.007 0.000 0.295 250 I C 0.044 176.190 176.117 0.049 0.000 1.078 250 I CA -0.547 60.803 61.300 0.084 0.000 1.048 250 I CB 1.847 39.856 38.000 0.015 0.000 1.239 250 I HN 0.703 nan 8.210 nan 0.000 0.421 251 G N 3.674 112.476 108.800 0.003 0.000 3.387 251 G HA2 0.115 4.071 3.960 -0.007 0.000 0.194 251 G HA3 0.115 4.071 3.960 -0.007 0.000 0.194 251 G C 0.402 175.206 174.900 -0.160 0.000 1.417 251 G CA 0.246 45.339 45.100 -0.013 0.000 0.777 251 G HN 0.762 nan 8.290 nan 0.000 0.721 252 N N 1.146 119.694 118.700 -0.252 0.000 2.405 252 N HA -0.126 4.610 4.740 -0.007 0.000 0.189 252 N C 1.389 176.295 175.510 -1.007 0.000 1.021 252 N CA 1.923 54.495 53.050 -0.796 0.000 0.891 252 N CB -0.428 37.799 38.487 -0.433 0.000 0.955 252 N HN 0.527 nan 8.380 nan 0.000 0.443 253 E N 0.681 120.591 120.200 -0.483 0.000 2.118 253 E HA -0.117 4.228 4.350 -0.007 0.000 0.195 253 E C 1.909 178.277 176.600 -0.387 0.000 0.992 253 E CA 1.077 57.255 56.400 -0.371 0.000 0.804 253 E CB -0.213 29.362 29.700 -0.210 0.000 0.741 253 E HN 0.460 nan 8.360 nan 0.000 0.458 254 R N -0.195 120.100 120.500 -0.341 0.000 2.119 254 R HA -0.198 4.138 4.340 -0.007 0.000 0.246 254 R C 1.990 178.102 176.300 -0.313 0.000 1.146 254 R CA 1.998 57.995 56.100 -0.172 0.000 0.962 254 R CB -0.497 29.872 30.300 0.116 0.000 0.863 254 R HN 0.425 nan 8.270 nan 0.000 0.442 255 F N -2.008 117.701 119.950 -0.402 0.000 2.717 255 F HA 0.370 4.892 4.527 -0.007 0.000 0.297 255 F C 1.755 177.415 175.800 -0.233 0.000 1.113 255 F CA -0.568 57.128 58.000 -0.507 0.000 1.319 255 F CB -0.132 38.429 39.000 -0.732 0.000 1.097 255 F HN -0.317 nan 8.300 nan 0.000 0.595 256 R N 0.247 120.499 120.500 -0.414 0.000 2.115 256 R HA -0.076 4.260 4.340 -0.007 0.000 0.226 256 R C 2.344 178.556 176.300 -0.146 0.000 1.100 256 R CA 1.266 57.272 56.100 -0.157 0.000 0.980 256 R CB -0.877 29.285 30.300 -0.231 0.000 0.875 256 R HN 0.583 nan 8.270 nan 0.000 0.445 257 C N 1.866 121.088 119.300 -0.130 0.000 2.491 257 C HA 0.013 4.469 4.460 -0.007 0.000 0.283 257 C C -0.506 174.386 174.990 -0.164 0.000 1.238 257 C CA 0.696 59.702 59.018 -0.020 0.000 1.735 257 C CB -1.026 26.692 27.740 -0.036 0.000 2.080 257 C HN 0.268 nan 8.230 nan 0.000 0.463 258 P HA -0.096 nan 4.420 nan 0.000 0.225 258 P C 1.137 178.282 177.300 -0.258 0.000 1.148 258 P CA 1.724 64.484 63.100 -0.567 0.000 0.779 258 P CB -0.333 30.656 31.700 -1.185 0.000 0.780 259 E N 0.472 120.575 120.200 -0.162 0.000 2.160 259 E HA -0.138 4.207 4.350 -0.007 0.000 0.195 259 E C 1.666 178.217 176.600 -0.082 0.000 0.991 259 E CA 1.663 58.028 56.400 -0.059 0.000 0.810 259 E CB -1.241 28.356 29.700 -0.171 0.000 0.742 259 E HN 0.158 nan 8.360 nan 0.000 0.466 260 T N 0.893 115.306 114.554 -0.234 0.000 2.778 260 T HA -0.193 4.153 4.350 -0.007 0.000 0.269 260 T C 1.777 176.405 174.700 -0.119 0.000 1.050 260 T CA 1.361 63.338 62.100 -0.206 0.000 1.137 260 T CB -0.291 68.352 68.868 -0.374 0.000 0.860 260 T HN 0.172 nan 8.240 nan 0.000 0.468 261 L N -0.574 120.555 121.223 -0.157 0.000 2.042 261 L HA -0.070 4.265 4.340 -0.007 0.000 0.210 261 L C 2.192 178.879 176.870 -0.306 0.000 1.076 261 L CA 1.501 56.182 54.840 -0.264 0.000 0.749 261 L CB -0.556 41.260 42.059 -0.404 0.000 0.893 261 L HN 0.240 nan 8.230 nan 0.000 0.432 262 F N -1.293 118.650 119.950 -0.010 0.000 2.473 262 F HA 0.017 4.540 4.527 -0.007 0.000 0.294 262 F C 1.362 177.212 175.800 0.084 0.000 1.103 262 F CA 0.206 58.247 58.000 0.068 0.000 1.442 262 F CB 0.143 39.113 39.000 -0.051 0.000 1.097 262 F HN 0.027 nan 8.300 nan 0.000 0.547 263 Q N 0.265 120.175 119.800 0.183 0.000 2.891 263 Q HA 0.319 4.655 4.340 -0.007 0.000 0.242 263 Q C -2.406 173.647 176.000 0.089 0.000 0.959 263 Q CA -2.284 53.597 55.803 0.131 0.000 0.707 263 Q CB 1.187 30.014 28.738 0.148 0.000 1.283 263 Q HN -0.082 nan 8.270 nan 0.000 0.480 264 P HA -0.085 nan 4.420 nan 0.000 0.226 264 P C 0.585 177.848 177.300 -0.062 0.000 1.153 264 P CA 0.980 64.050 63.100 -0.050 0.000 0.777 264 P CB 0.305 31.962 31.700 -0.071 0.000 0.794 265 S N -2.255 113.393 115.700 -0.087 0.000 2.547 265 S HA -0.071 4.395 4.470 -0.007 0.000 0.235 265 S C 1.588 176.089 174.600 -0.165 0.000 0.980 265 S CA 0.434 58.555 58.200 -0.132 0.000 0.941 265 S CB -1.605 61.498 63.200 -0.162 0.000 0.763 265 S HN 0.063 nan 8.310 nan 0.000 0.532 266 F N 2.402 122.255 119.950 -0.162 0.000 2.171 266 F HA 0.085 4.608 4.527 -0.007 0.000 0.300 266 F C 1.793 177.502 175.800 -0.153 0.000 1.090 266 F CA 0.990 58.884 58.000 -0.176 0.000 1.293 266 F CB -0.193 38.600 39.000 -0.344 0.000 1.013 266 F HN 0.318 nan 8.300 nan 0.000 0.486 267 I N -2.719 117.822 120.570 -0.048 0.000 3.856 267 I HA 0.509 4.675 4.170 -0.007 0.000 0.333 267 I C 1.020 177.138 176.117 0.002 0.000 1.525 267 I CA 0.220 61.516 61.300 -0.007 0.000 1.173 267 I CB -0.284 37.673 38.000 -0.073 0.000 1.175 267 I HN 0.136 nan 8.210 nan 0.000 0.424 268 G N 2.056 110.849 108.800 -0.011 0.000 2.198 268 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.257 268 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.257 268 G C -0.121 174.758 174.900 -0.034 0.000 1.042 268 G CA 0.235 45.323 45.100 -0.020 0.000 0.791 268 G HN 0.517 nan 8.290 nan 0.000 0.502 269 M N 0.069 119.639 119.600 -0.050 0.000 2.311 269 M HA 0.326 4.802 4.480 -0.007 0.000 0.325 269 M C 1.268 177.531 176.300 -0.062 0.000 1.061 269 M CA -0.547 54.720 55.300 -0.056 0.000 0.957 269 M CB 1.513 34.074 32.600 -0.065 0.000 1.646 269 M HN 0.354 nan 8.290 nan 0.000 0.434 270 E N 0.405 120.571 120.200 -0.057 0.000 2.481 270 E HA 0.072 4.418 4.350 -0.007 0.000 0.195 270 E C -0.295 176.270 176.600 -0.058 0.000 1.047 270 E CA 0.044 56.411 56.400 -0.056 0.000 0.867 270 E CB 0.191 29.863 29.700 -0.047 0.000 0.858 270 E HN 0.533 nan 8.360 nan 0.000 0.513 271 S N 1.563 117.224 115.700 -0.065 0.000 2.558 271 S HA 0.243 4.708 4.470 -0.007 0.000 0.293 271 S C 0.358 174.916 174.600 -0.069 0.000 1.292 271 S CA -0.022 58.136 58.200 -0.071 0.000 1.063 271 S CB 0.915 64.063 63.200 -0.086 0.000 0.831 271 S HN 0.476 nan 8.310 nan 0.000 0.499 272 A N 3.006 125.784 122.820 -0.071 0.000 2.466 272 A HA 0.536 4.852 4.320 -0.007 0.000 0.238 272 A C 1.044 178.572 177.584 -0.094 0.000 1.074 272 A CA -0.017 51.972 52.037 -0.080 0.000 0.774 272 A CB -0.324 18.623 19.000 -0.088 0.000 1.015 272 A HN 0.944 nan 8.150 nan 0.000 0.498 273 G N -0.302 108.444 108.800 -0.091 0.000 2.667 273 G HA2 0.351 4.307 3.960 -0.007 0.000 0.250 273 G HA3 0.351 4.307 3.960 -0.007 0.000 0.250 273 G C 1.075 175.909 174.900 -0.111 0.000 1.212 273 G CA 0.037 45.114 45.100 -0.038 0.000 0.874 273 G HN 1.199 nan 8.290 nan 0.000 0.561 274 I N -1.688 118.814 120.570 -0.114 0.000 2.264 274 I HA -0.193 3.973 4.170 -0.007 0.000 0.248 274 I C 2.264 178.369 176.117 -0.021 0.000 1.111 274 I CA 2.132 63.346 61.300 -0.142 0.000 1.382 274 I CB -0.823 37.004 38.000 -0.288 0.000 1.060 274 I HN 0.768 nan 8.210 nan 0.000 0.418 275 H N 0.904 119.984 119.070 0.016 0.000 2.389 275 H HA -0.021 4.530 4.556 -0.007 0.000 0.299 275 H C 1.849 177.256 175.328 0.132 0.000 1.081 275 H CA 1.407 57.544 56.048 0.148 0.000 1.345 275 H CB -0.511 29.426 29.762 0.292 0.000 1.393 275 H HN 0.465 nan 8.280 nan 0.000 0.520 276 E N 0.498 120.361 120.200 -0.561 0.000 2.072 276 E HA -0.118 4.228 4.350 -0.007 0.000 0.190 276 E C 2.349 178.917 176.600 -0.054 0.000 0.982 276 E CA 1.585 57.800 56.400 -0.309 0.000 0.803 276 E CB -0.010 29.454 29.700 -0.393 0.000 0.755 276 E HN 0.764 nan 8.360 nan 0.000 0.453 277 T N -0.885 113.617 114.554 -0.086 0.000 2.867 277 T HA -0.107 4.238 4.350 -0.007 0.000 0.268 277 T C 2.069 176.757 174.700 -0.019 0.000 1.057 277 T CA 1.450 63.521 62.100 -0.048 0.000 1.136 277 T CB -0.515 68.310 68.868 -0.072 0.000 0.874 277 T HN -0.041 nan 8.240 nan 0.000 0.466 278 T N 0.908 115.468 114.554 0.011 0.000 2.746 278 T HA -0.057 4.289 4.350 -0.007 0.000 0.267 278 T C 1.456 176.178 174.700 0.038 0.000 1.039 278 T CA 1.407 63.525 62.100 0.030 0.000 1.142 278 T CB -0.566 68.351 68.868 0.082 0.000 0.866 278 T HN 0.558 nan 8.240 nan 0.000 0.444 279 Y N 2.788 123.076 120.300 -0.020 0.000 2.145 279 Y HA -0.160 4.386 4.550 -0.007 0.000 0.286 279 Y C 2.153 178.031 175.900 -0.038 0.000 1.145 279 Y CA 1.330 59.429 58.100 -0.003 0.000 1.148 279 Y CB -0.536 37.952 38.460 0.047 0.000 0.981 279 Y HN 0.112 nan 8.280 nan 0.000 0.507 280 N N -0.335 118.320 118.700 -0.075 0.000 2.120 280 N HA -0.200 4.536 4.740 -0.007 0.000 0.188 280 N C 2.172 177.581 175.510 -0.169 0.000 1.024 280 N CA 1.479 54.436 53.050 -0.155 0.000 0.852 280 N CB -0.888 37.572 38.487 -0.045 0.000 1.003 280 N HN 0.371 nan 8.380 nan 0.000 0.424 281 S N 0.445 116.073 115.700 -0.120 0.000 2.370 281 S HA -0.004 4.462 4.470 -0.007 0.000 0.226 281 S C 1.905 176.413 174.600 -0.153 0.000 1.033 281 S CA 0.737 58.874 58.200 -0.105 0.000 1.011 281 S CB -0.237 62.921 63.200 -0.070 0.000 0.852 281 S HN 0.242 nan 8.310 nan 0.000 0.457 282 I N 1.090 121.519 120.570 -0.234 0.000 2.252 282 I HA -0.148 4.017 4.170 -0.007 0.000 0.245 282 I C 2.222 178.167 176.117 -0.287 0.000 1.102 282 I CA 0.941 62.055 61.300 -0.310 0.000 1.385 282 I CB -0.272 37.408 38.000 -0.533 0.000 1.064 282 I HN 0.352 nan 8.210 nan 0.000 0.414 283 M N 0.139 119.527 119.600 -0.353 0.000 2.319 283 M HA -0.091 4.384 4.480 -0.007 0.000 0.265 283 M C 1.970 178.168 176.300 -0.171 0.000 1.068 283 M CA 1.323 56.448 55.300 -0.291 0.000 1.118 283 M CB -0.948 31.402 32.600 -0.416 0.000 1.395 283 M HN 0.101 nan 8.290 nan 0.000 0.435 284 K N -0.085 120.227 120.400 -0.146 0.000 2.288 284 K HA 0.026 4.342 4.320 -0.007 0.000 0.201 284 K C 0.803 177.358 176.600 -0.075 0.000 1.048 284 K CA 0.262 56.497 56.287 -0.087 0.000 0.956 284 K CB -0.422 32.044 32.500 -0.057 0.000 0.746 284 K HN 0.341 nan 8.250 nan 0.000 0.461 285 C N 1.925 121.169 119.300 -0.093 0.000 2.580 285 C HA 0.107 4.563 4.460 -0.007 0.000 0.371 285 C C 0.985 175.921 174.990 -0.090 0.000 1.308 285 C CA -1.300 57.667 59.018 -0.085 0.000 2.428 285 C CB 0.415 28.099 27.740 -0.092 0.000 2.529 285 C HN 0.422 nan 8.230 nan 0.000 0.657 286 D N 0.264 120.603 120.400 -0.101 0.000 2.506 286 D HA -0.038 4.597 4.640 -0.007 0.000 0.234 286 D C 0.867 177.118 176.300 -0.082 0.000 1.143 286 D CA 0.167 54.106 54.000 -0.102 0.000 0.871 286 D CB 0.352 41.065 40.800 -0.145 0.000 1.190 286 D HN 0.519 nan 8.370 nan 0.000 0.459 287 I N 2.310 122.847 120.570 -0.056 0.000 2.226 287 I HA -0.270 3.895 4.170 -0.007 0.000 0.245 287 I C 1.215 177.323 176.117 -0.014 0.000 1.100 287 I CA 1.181 62.466 61.300 -0.026 0.000 1.374 287 I CB 0.062 38.056 38.000 -0.011 0.000 1.057 287 I HN 0.407 nan 8.210 nan 0.000 0.413 288 D N 0.862 121.243 120.400 -0.032 0.000 2.158 288 D HA -0.217 4.418 4.640 -0.007 0.000 0.197 288 D C 1.968 178.269 176.300 0.000 0.000 0.995 288 D CA 2.042 56.032 54.000 -0.016 0.000 0.846 288 D CB -0.255 40.523 40.800 -0.036 0.000 0.941 288 D HN 0.660 nan 8.370 nan 0.000 0.456 289 I N -2.453 118.095 120.570 -0.037 0.000 3.603 289 I HA 0.123 4.289 4.170 -0.007 0.000 0.297 289 I C 1.880 178.016 176.117 0.031 0.000 1.269 289 I CA 0.003 61.306 61.300 0.005 0.000 1.361 289 I CB 0.054 38.013 38.000 -0.069 0.000 1.063 289 I HN -0.232 nan 8.210 nan 0.000 0.448 290 R N 1.787 122.298 120.500 0.019 0.000 2.083 290 R HA -0.138 4.198 4.340 -0.007 0.000 0.237 290 R C 2.086 178.487 176.300 0.167 0.000 1.137 290 R CA 1.561 57.674 56.100 0.021 0.000 0.951 290 R CB -0.431 29.902 30.300 0.054 0.000 0.851 290 R HN 0.217 nan 8.270 nan 0.000 0.434 291 K N 0.803 121.324 120.400 0.201 0.000 2.089 291 K HA -0.176 4.140 4.320 -0.007 0.000 0.210 291 K C 1.539 178.251 176.600 0.187 0.000 1.048 291 K CA 2.001 58.419 56.287 0.218 0.000 0.926 291 K CB -0.278 32.299 32.500 0.128 0.000 0.714 291 K HN 0.185 nan 8.250 nan 0.000 0.448 292 D N -0.219 120.263 120.400 0.136 0.000 2.123 292 D HA -0.076 4.560 4.640 -0.007 0.000 0.200 292 D C 1.861 178.224 176.300 0.105 0.000 0.976 292 D CA 0.768 54.839 54.000 0.117 0.000 0.831 292 D CB -0.226 40.647 40.800 0.121 0.000 0.974 292 D HN 0.067 nan 8.370 nan 0.000 0.469 293 L N -0.147 121.117 121.223 0.069 0.000 1.971 293 L HA -0.248 4.088 4.340 -0.007 0.000 0.215 293 L C 2.433 179.318 176.870 0.024 0.000 1.072 293 L CA 1.393 56.234 54.840 0.002 0.000 0.758 293 L CB -0.755 41.242 42.059 -0.104 0.000 0.889 293 L HN 0.070 nan 8.230 nan 0.000 0.433 294 Y N 0.176 120.508 120.300 0.054 0.000 2.139 294 Y HA -0.295 4.251 4.550 -0.007 0.000 0.282 294 Y C 2.600 178.534 175.900 0.056 0.000 1.179 294 Y CA 1.436 59.573 58.100 0.061 0.000 1.161 294 Y CB -0.770 37.728 38.460 0.064 0.000 0.970 294 Y HN 0.185 nan 8.280 nan 0.000 0.511 295 A N -0.658 122.293 122.820 0.219 0.000 2.209 295 A HA -0.050 4.266 4.320 -0.007 0.000 0.212 295 A C 0.566 178.210 177.584 0.101 0.000 1.158 295 A CA 0.910 53.029 52.037 0.137 0.000 0.742 295 A CB -0.334 18.732 19.000 0.110 0.000 0.790 295 A HN 0.388 nan 8.150 nan 0.000 0.472 296 N N 1.117 119.874 118.700 0.095 0.000 2.733 296 N HA 0.096 4.832 4.740 -0.007 0.000 0.271 296 N C -1.553 173.991 175.510 0.056 0.000 1.720 296 N CA -0.180 52.910 53.050 0.066 0.000 0.803 296 N CB 0.447 38.968 38.487 0.056 0.000 1.208 296 N HN 0.217 nan 8.380 nan 0.000 0.498 297 N N 1.240 119.980 118.700 0.067 0.000 2.645 297 N HA 0.187 4.922 4.740 -0.007 0.000 0.233 297 N C -0.348 175.193 175.510 0.051 0.000 1.058 297 N CA -0.048 53.038 53.050 0.060 0.000 0.942 297 N CB 1.734 40.273 38.487 0.086 0.000 1.210 297 N HN 0.030 nan 8.380 nan 0.000 0.512 298 V N 3.396 123.331 119.914 0.034 0.000 2.607 298 V HA 0.374 4.490 4.120 -0.007 0.000 0.289 298 V C 0.626 176.734 176.094 0.024 0.000 1.053 298 V CA -0.287 62.029 62.300 0.027 0.000 0.996 298 V CB 1.546 33.377 31.823 0.014 0.000 0.995 298 V HN 0.453 nan 8.190 nan 0.000 0.476 299 M N 3.691 123.306 119.600 0.025 0.000 2.294 299 M HA 0.503 4.979 4.480 -0.007 0.000 0.335 299 M C -0.335 175.968 176.300 0.005 0.000 1.079 299 M CA -0.002 55.311 55.300 0.020 0.000 0.982 299 M CB 1.864 34.484 32.600 0.034 0.000 1.651 299 M HN 0.668 nan 8.290 nan 0.000 0.437 300 S N 1.810 117.508 115.700 -0.004 0.000 2.570 300 S HA 0.938 5.403 4.470 -0.007 0.000 0.286 300 S C -0.479 174.103 174.600 -0.030 0.000 1.099 300 S CA 0.239 58.428 58.200 -0.018 0.000 0.913 300 S CB 1.904 65.094 63.200 -0.016 0.000 1.085 300 S HN 1.158 nan 8.310 nan 0.000 0.480 301 G N 1.592 110.358 108.800 -0.056 0.000 2.712 301 G HA2 0.098 4.054 3.960 -0.007 0.000 0.686 301 G HA3 0.098 4.054 3.960 -0.007 0.000 0.686 301 G C 0.732 175.563 174.900 -0.115 0.000 1.181 301 G CA -0.081 44.973 45.100 -0.076 0.000 0.762 301 G HN 1.481 nan 8.290 nan 0.000 0.641 302 G N -0.569 108.142 108.800 -0.149 0.000 2.462 302 G HA2 0.002 3.958 3.960 -0.007 0.000 0.220 302 G HA3 0.002 3.958 3.960 -0.007 0.000 0.220 302 G C 1.642 176.416 174.900 -0.210 0.000 1.121 302 G CA 2.183 47.168 45.100 -0.192 0.000 0.758 302 G HN 1.328 nan 8.290 nan 0.000 0.559 303 T N 0.518 114.989 114.554 -0.138 0.000 3.160 303 T HA 0.033 4.379 4.350 -0.007 0.000 0.257 303 T C 2.313 177.009 174.700 -0.006 0.000 1.147 303 T CA 1.410 63.450 62.100 -0.100 0.000 1.064 303 T CB -0.144 68.741 68.868 0.027 0.000 0.949 303 T HN 0.543 nan 8.240 nan 0.000 0.526 304 T N -1.277 113.253 114.554 -0.039 0.000 3.105 304 T HA 0.242 4.587 4.350 -0.007 0.000 0.253 304 T C 1.557 176.260 174.700 0.005 0.000 1.047 304 T CA -0.233 61.886 62.100 0.033 0.000 0.944 304 T CB -0.149 68.731 68.868 0.019 0.000 1.016 304 T HN 0.071 nan 8.240 nan 0.000 0.544 305 M N 0.812 120.338 119.600 -0.124 0.000 2.561 305 M HA 0.272 4.748 4.480 -0.007 0.000 0.238 305 M C -0.408 175.840 176.300 -0.086 0.000 1.131 305 M CA -0.206 55.017 55.300 -0.129 0.000 1.046 305 M CB -0.931 31.547 32.600 -0.202 0.000 1.532 305 M HN 0.341 nan 8.290 nan 0.000 0.497 306 Y N 1.945 122.272 120.300 0.044 0.000 2.721 306 Y HA 0.018 4.564 4.550 -0.007 0.000 0.329 306 Y C -1.665 174.298 175.900 0.104 0.000 1.211 306 Y CA -1.667 56.483 58.100 0.083 0.000 1.512 306 Y CB -0.694 37.826 38.460 0.100 0.000 1.249 306 Y HN 0.112 nan 8.280 nan 0.000 0.549 307 P HA -0.017 nan 4.420 nan 0.000 0.265 307 P C 0.772 178.214 177.300 0.237 0.000 1.187 307 P CA 1.462 64.680 63.100 0.196 0.000 0.766 307 P CB 0.547 32.340 31.700 0.156 0.000 0.820 308 G N 2.576 111.475 108.800 0.164 0.000 2.162 308 G HA2 -0.333 3.623 3.960 -0.007 0.000 0.260 308 G HA3 -0.333 3.623 3.960 -0.007 0.000 0.260 308 G C 0.811 175.800 174.900 0.149 0.000 0.976 308 G CA 0.250 45.438 45.100 0.147 0.000 0.655 308 G HN 0.580 nan 8.290 nan 0.000 0.533 309 I N 0.216 120.901 120.570 0.192 0.000 2.617 309 I HA 0.212 4.378 4.170 -0.007 0.000 0.256 309 I C 2.723 178.954 176.117 0.191 0.000 1.167 309 I CA 1.751 63.192 61.300 0.235 0.000 1.469 309 I CB -0.109 38.058 38.000 0.279 0.000 1.098 309 I HN 0.317 nan 8.210 nan 0.000 0.436 310 A N 0.221 123.123 122.820 0.135 0.000 1.929 310 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 310 A C 1.828 179.462 177.584 0.084 0.000 1.176 310 A CA 1.835 53.936 52.037 0.106 0.000 0.628 310 A CB -0.494 18.555 19.000 0.082 0.000 0.816 310 A HN 0.403 nan 8.150 nan 0.000 0.444 311 D N -0.771 119.667 120.400 0.063 0.000 2.149 311 D HA -0.083 4.553 4.640 -0.007 0.000 0.201 311 D C 2.080 178.381 176.300 0.002 0.000 0.972 311 D CA 1.213 55.231 54.000 0.030 0.000 0.835 311 D CB -0.259 40.552 40.800 0.018 0.000 0.966 311 D HN 0.334 nan 8.370 nan 0.000 0.476 312 R N 0.251 120.741 120.500 -0.017 0.000 2.075 312 R HA 0.019 4.355 4.340 -0.007 0.000 0.232 312 R C 2.005 178.261 176.300 -0.074 0.000 1.126 312 R CA 0.986 57.000 56.100 -0.144 0.000 0.963 312 R CB -0.367 29.736 30.300 -0.328 0.000 0.858 312 R HN 0.046 nan 8.270 nan 0.000 0.435 313 M N 0.128 119.798 119.600 0.117 0.000 2.175 313 M HA -0.122 4.353 4.480 -0.007 0.000 0.264 313 M C 2.104 178.483 176.300 0.133 0.000 1.063 313 M CA 1.598 57.025 55.300 0.212 0.000 1.119 313 M CB -0.701 32.050 32.600 0.252 0.000 1.377 313 M HN 0.220 nan 8.290 nan 0.000 0.415 314 Q N 0.878 120.730 119.800 0.088 0.000 2.030 314 Q HA -0.198 4.138 4.340 -0.007 0.000 0.204 314 Q C 2.003 178.027 176.000 0.040 0.000 0.986 314 Q CA 2.170 58.014 55.803 0.068 0.000 0.843 314 Q CB -0.241 28.525 28.738 0.047 0.000 0.904 314 Q HN 0.410 nan 8.270 nan 0.000 0.420 315 K N -0.345 120.056 120.400 0.001 0.000 1.991 315 K HA -0.223 4.093 4.320 -0.007 0.000 0.212 315 K C 1.922 178.506 176.600 -0.026 0.000 1.049 315 K CA 1.724 57.992 56.287 -0.031 0.000 0.932 315 K CB -0.156 32.298 32.500 -0.076 0.000 0.717 315 K HN 0.216 nan 8.250 nan 0.000 0.441 316 E N 0.658 120.833 120.200 -0.042 0.000 2.077 316 E HA -0.173 4.173 4.350 -0.007 0.000 0.193 316 E C 2.089 178.752 176.600 0.106 0.000 0.989 316 E CA 0.851 57.240 56.400 -0.019 0.000 0.800 316 E CB -0.130 29.493 29.700 -0.129 0.000 0.746 316 E HN 0.389 nan 8.360 nan 0.000 0.452 317 I N 1.374 122.032 120.570 0.146 0.000 2.394 317 I HA -0.168 3.997 4.170 -0.007 0.000 0.251 317 I C 2.182 178.366 176.117 0.112 0.000 1.136 317 I CA 1.153 62.566 61.300 0.189 0.000 1.425 317 I CB -1.588 36.556 38.000 0.240 0.000 1.079 317 I HN 0.046 nan 8.210 nan 0.000 0.425 318 T N 1.354 115.939 114.554 0.053 0.000 2.746 318 T HA -0.096 4.249 4.350 -0.007 0.000 0.267 318 T C 2.110 176.797 174.700 -0.021 0.000 1.039 318 T CA 1.435 63.535 62.100 0.001 0.000 1.142 318 T CB -0.347 68.516 68.868 -0.008 0.000 0.866 318 T HN 0.423 nan 8.240 nan 0.000 0.444 319 A N 1.264 124.074 122.820 -0.017 0.000 1.933 319 A HA 0.034 4.350 4.320 -0.007 0.000 0.218 319 A C 2.259 179.799 177.584 -0.073 0.000 1.175 319 A CA 1.199 53.215 52.037 -0.037 0.000 0.628 319 A CB -0.766 18.217 19.000 -0.028 0.000 0.814 319 A HN 0.496 nan 8.150 nan 0.000 0.444 320 L N -1.239 119.921 121.223 -0.105 0.000 2.341 320 L HA 0.155 4.491 4.340 -0.007 0.000 0.214 320 L C 1.541 178.220 176.870 -0.319 0.000 1.115 320 L CA 0.169 54.824 54.840 -0.308 0.000 0.820 320 L CB -0.430 41.337 42.059 -0.487 0.000 0.944 320 L HN 0.409 nan 8.230 nan 0.000 0.452 321 A N 0.011 122.778 122.820 -0.087 0.000 2.257 321 A HA 0.543 4.859 4.320 -0.007 0.000 0.289 321 A C -2.201 175.359 177.584 -0.041 0.000 1.095 321 A CA -1.208 50.834 52.037 0.008 0.000 0.836 321 A CB -0.284 18.643 19.000 -0.121 0.000 1.111 321 A HN -0.077 nan 8.150 nan 0.000 0.497 322 P HA 0.160 nan 4.420 nan 0.000 0.270 322 P C 0.649 177.909 177.300 -0.068 0.000 1.223 322 P CA -0.025 63.053 63.100 -0.037 0.000 0.785 322 P CB 0.546 32.232 31.700 -0.023 0.000 0.923 323 S N 0.131 115.805 115.700 -0.044 0.000 2.399 323 S HA -0.125 4.341 4.470 -0.007 0.000 0.231 323 S C 1.507 176.078 174.600 -0.048 0.000 1.022 323 S CA 1.879 60.053 58.200 -0.043 0.000 0.983 323 S CB -0.983 62.201 63.200 -0.027 0.000 0.803 323 S HN 0.745 nan 8.310 nan 0.000 0.480 324 T N -1.153 113.372 114.554 -0.048 0.000 3.107 324 T HA 0.340 4.686 4.350 -0.007 0.000 0.249 324 T C 0.313 174.977 174.700 -0.061 0.000 1.096 324 T CA -0.158 61.916 62.100 -0.042 0.000 1.012 324 T CB -0.323 68.530 68.868 -0.026 0.000 0.977 324 T HN 0.094 nan 8.240 nan 0.000 0.527 325 M N 2.946 122.481 119.600 -0.109 0.000 2.188 325 M HA 0.292 4.767 4.480 -0.007 0.000 0.354 325 M C 0.067 176.296 176.300 -0.120 0.000 1.342 325 M CA -0.612 54.588 55.300 -0.168 0.000 1.117 325 M CB 0.657 33.024 32.600 -0.388 0.000 1.670 325 M HN 0.049 nan 8.290 nan 0.000 0.466 326 K N 6.016 126.377 120.400 -0.065 0.000 2.310 326 K HA 0.286 4.602 4.320 -0.007 0.000 0.290 326 K C -1.307 175.296 176.600 0.005 0.000 1.077 326 K CA -0.358 55.919 56.287 -0.018 0.000 0.922 326 K CB 0.270 32.776 32.500 0.011 0.000 1.057 326 K HN 0.620 nan 8.250 nan 0.000 0.479 327 I N 4.064 124.643 120.570 0.015 0.000 2.412 327 I HA 0.355 4.520 4.170 -0.007 0.000 0.296 327 I C -0.272 175.894 176.117 0.081 0.000 0.987 327 I CA -0.597 60.748 61.300 0.075 0.000 1.180 327 I CB 1.239 39.281 38.000 0.071 0.000 1.340 327 I HN 0.640 nan 8.210 nan 0.000 0.455 328 K N 6.110 126.573 120.400 0.106 0.000 2.482 328 K HA 0.609 4.925 4.320 -0.007 0.000 0.251 328 K C -1.634 175.021 176.600 0.091 0.000 0.936 328 K CA -0.543 55.794 56.287 0.084 0.000 0.791 328 K CB 2.036 34.578 32.500 0.070 0.000 1.213 328 K HN 0.407 nan 8.250 nan 0.000 0.428 329 I N 5.779 126.397 120.570 0.080 0.000 2.382 329 I HA 0.290 4.455 4.170 -0.007 0.000 0.285 329 I C -0.515 175.640 176.117 0.065 0.000 1.007 329 I CA -0.853 60.495 61.300 0.080 0.000 1.142 329 I CB 0.976 39.030 38.000 0.090 0.000 1.289 329 I HN 0.544 nan 8.210 nan 0.000 0.453 330 I N 5.501 126.105 120.570 0.058 0.000 2.342 330 I HA 0.470 4.635 4.170 -0.007 0.000 0.291 330 I C 0.611 176.755 176.117 0.044 0.000 1.010 330 I CA -0.004 61.325 61.300 0.047 0.000 1.308 330 I CB 1.522 39.547 38.000 0.042 0.000 1.400 330 I HN 0.662 nan 8.210 nan 0.000 0.488 331 A N 7.674 130.519 122.820 0.041 0.000 2.763 331 A HA 0.719 5.034 4.320 -0.007 0.000 0.325 331 A C -2.560 175.041 177.584 0.029 0.000 1.209 331 A CA -1.325 50.734 52.037 0.037 0.000 0.764 331 A CB -0.252 18.776 19.000 0.046 0.000 1.120 331 A HN 0.455 nan 8.150 nan 0.000 0.463 332 P HA 0.195 nan 4.420 nan 0.000 0.265 332 P C -1.998 175.314 177.300 0.019 0.000 1.193 332 P CA -0.905 62.211 63.100 0.026 0.000 0.765 332 P CB 0.649 32.367 31.700 0.030 0.000 0.823 333 P HA -0.148 nan 4.420 nan 0.000 0.220 333 P C 0.818 178.126 177.300 0.013 0.000 1.148 333 P CA 1.316 64.427 63.100 0.018 0.000 0.803 333 P CB -0.059 31.657 31.700 0.026 0.000 0.782 334 E N 0.772 120.992 120.200 0.034 0.000 2.335 334 E HA -0.033 4.312 4.350 -0.007 0.000 0.191 334 E C 1.061 177.668 176.600 0.011 0.000 1.077 334 E CA -0.123 56.314 56.400 0.061 0.000 1.010 334 E CB -0.651 29.126 29.700 0.129 0.000 1.141 334 E HN 0.379 nan 8.360 nan 0.000 0.452 335 R N 0.782 121.256 120.500 -0.043 0.000 2.339 335 R HA 0.094 4.430 4.340 -0.007 0.000 0.199 335 R C 1.240 177.449 176.300 -0.152 0.000 1.018 335 R CA 0.260 56.325 56.100 -0.058 0.000 1.036 335 R CB -0.205 30.074 30.300 -0.035 0.000 0.899 335 R HN -0.039 nan 8.270 nan 0.000 0.473 336 K N 0.150 120.347 120.400 -0.339 0.000 2.296 336 K HA -0.043 4.272 4.320 -0.007 0.000 0.200 336 K C 0.104 176.348 176.600 -0.595 0.000 1.048 336 K CA 1.016 56.962 56.287 -0.569 0.000 0.966 336 K CB 0.198 32.138 32.500 -0.934 0.000 0.754 336 K HN 0.374 nan 8.250 nan 0.000 0.466 337 Y N -1.254 119.057 120.300 0.018 0.000 2.719 337 Y HA 0.233 4.778 4.550 -0.007 0.000 0.251 337 Y C 1.540 177.513 175.900 0.122 0.000 1.159 337 Y CA -0.560 57.579 58.100 0.064 0.000 1.166 337 Y CB 0.762 39.244 38.460 0.035 0.000 1.219 337 Y HN -0.104 nan 8.280 nan 0.000 0.551 338 S N 0.212 115.999 115.700 0.146 0.000 2.374 338 S HA -0.185 4.280 4.470 -0.007 0.000 0.227 338 S C 2.143 176.807 174.600 0.107 0.000 1.037 338 S CA 1.667 59.934 58.200 0.112 0.000 1.024 338 S CB -0.299 62.926 63.200 0.042 0.000 0.861 338 S HN 0.325 nan 8.310 nan 0.000 0.456 339 V N 0.113 120.087 119.914 0.101 0.000 2.223 339 V HA -0.208 3.908 4.120 -0.007 0.000 0.244 339 V C 1.833 177.988 176.094 0.101 0.000 1.045 339 V CA 2.019 64.359 62.300 0.067 0.000 1.000 339 V CB -0.849 31.011 31.823 0.061 0.000 0.635 339 V HN 0.714 nan 8.190 nan 0.000 0.445 340 W N 0.596 121.914 121.300 0.031 0.000 2.302 340 W HA -0.283 4.373 4.660 -0.007 0.000 0.320 340 W C 2.290 178.819 176.519 0.016 0.000 1.241 340 W CA 2.422 59.779 57.345 0.020 0.000 1.264 340 W CB -0.397 29.077 29.460 0.022 0.000 1.154 340 W HN 0.198 nan 8.180 nan 0.000 0.483 341 I N 0.616 121.359 120.570 0.289 0.000 2.194 341 I HA -0.301 3.865 4.170 -0.007 0.000 0.246 341 I C 2.668 178.725 176.117 -0.100 0.000 1.093 341 I CA 1.704 63.068 61.300 0.106 0.000 1.355 341 I CB -1.356 36.776 38.000 0.219 0.000 1.046 341 I HN 0.245 nan 8.210 nan 0.000 0.413 342 G N 0.382 109.153 108.800 -0.048 0.000 2.469 342 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.219 342 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.219 342 G C 1.690 176.504 174.900 -0.143 0.000 1.150 342 G CA 0.939 46.013 45.100 -0.044 0.000 0.763 342 G HN 0.520 nan 8.290 nan 0.000 0.561 343 G N -0.013 108.631 108.800 -0.259 0.000 2.421 343 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.217 343 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.217 343 G C 2.040 176.673 174.900 -0.445 0.000 1.143 343 G CA 1.423 46.309 45.100 -0.357 0.000 0.784 343 G HN 0.493 nan 8.290 nan 0.000 0.541 344 S N 0.082 115.412 115.700 -0.617 0.000 2.368 344 S HA -0.044 4.421 4.470 -0.007 0.000 0.225 344 S C 2.375 176.809 174.600 -0.276 0.000 1.030 344 S CA 0.973 58.844 58.200 -0.548 0.000 0.999 344 S CB -0.253 62.503 63.200 -0.740 0.000 0.844 344 S HN 0.361 nan 8.310 nan 0.000 0.459 345 I N 0.718 121.150 120.570 -0.230 0.000 2.202 345 I HA -0.137 4.029 4.170 -0.007 0.000 0.242 345 I C 2.313 178.305 176.117 -0.209 0.000 1.091 345 I CA 0.860 62.063 61.300 -0.160 0.000 1.368 345 I CB -0.276 37.655 38.000 -0.114 0.000 1.058 345 I HN 0.329 nan 8.210 nan 0.000 0.410 346 L N 1.144 122.186 121.223 -0.301 0.000 2.005 346 L HA -0.129 4.206 4.340 -0.007 0.000 0.207 346 L C 2.587 179.157 176.870 -0.499 0.000 1.072 346 L CA 2.167 56.715 54.840 -0.486 0.000 0.744 346 L CB -0.831 40.839 42.059 -0.649 0.000 0.895 346 L HN 0.186 nan 8.230 nan 0.000 0.433 347 A N -1.623 120.962 122.820 -0.391 0.000 1.986 347 A HA -0.212 4.103 4.320 -0.007 0.000 0.220 347 A C 2.361 180.027 177.584 0.138 0.000 1.171 347 A CA 2.167 54.174 52.037 -0.051 0.000 0.640 347 A CB -0.833 18.207 19.000 0.067 0.000 0.811 347 A HN 0.549 nan 8.150 nan 0.000 0.451 348 S N -0.823 114.885 115.700 0.014 0.000 2.470 348 S HA 0.215 4.680 4.470 -0.007 0.000 0.225 348 S C 0.737 175.359 174.600 0.036 0.000 1.006 348 S CA -0.271 57.956 58.200 0.046 0.000 0.934 348 S CB -0.317 62.885 63.200 0.003 0.000 0.778 348 S HN 0.475 nan 8.310 nan 0.000 0.517 349 L N 1.431 122.646 121.223 -0.012 0.000 2.499 349 L HA 0.026 4.361 4.340 -0.007 0.000 0.281 349 L C 1.789 178.684 176.870 0.042 0.000 1.234 349 L CA -0.051 54.777 54.840 -0.020 0.000 0.839 349 L CB 0.416 42.422 42.059 -0.089 0.000 1.104 349 L HN 0.196 nan 8.230 nan 0.000 0.500 350 S N 0.445 116.153 115.700 0.014 0.000 2.377 350 S HA -0.124 4.342 4.470 -0.007 0.000 0.223 350 S C 1.597 176.205 174.600 0.014 0.000 1.030 350 S CA 1.573 59.787 58.200 0.023 0.000 0.970 350 S CB 0.065 63.268 63.200 0.005 0.000 0.830 350 S HN 0.815 nan 8.310 nan 0.000 0.473 351 T N 1.109 115.658 114.554 -0.010 0.000 3.007 351 T HA 0.046 4.392 4.350 -0.007 0.000 0.270 351 T C 1.050 175.735 174.700 -0.024 0.000 1.107 351 T CA 0.827 62.911 62.100 -0.027 0.000 1.118 351 T CB -0.344 68.492 68.868 -0.052 0.000 0.889 351 T HN 0.529 nan 8.240 nan 0.000 0.506 352 F N 1.687 121.527 119.950 -0.182 0.000 2.569 352 F HA 0.115 4.638 4.527 -0.007 0.000 0.295 352 F C 2.154 177.783 175.800 -0.285 0.000 1.115 352 F CA 0.283 58.102 58.000 -0.301 0.000 1.450 352 F CB -0.073 38.683 39.000 -0.407 0.000 1.107 352 F HN -0.067 nan 8.300 nan 0.000 0.563 353 Q N 0.986 120.704 119.800 -0.138 0.000 2.135 353 Q HA -0.270 4.066 4.340 -0.007 0.000 0.204 353 Q C 2.120 178.101 176.000 -0.032 0.000 0.981 353 Q CA 2.082 57.908 55.803 0.038 0.000 0.856 353 Q CB -1.004 27.833 28.738 0.165 0.000 0.902 353 Q HN 0.728 nan 8.270 nan 0.000 0.425 354 Q N -0.752 118.973 119.800 -0.125 0.000 2.291 354 Q HA -0.032 4.303 4.340 -0.007 0.000 0.205 354 Q C 1.668 177.571 176.000 -0.161 0.000 0.970 354 Q CA 0.989 56.739 55.803 -0.089 0.000 0.876 354 Q CB -0.245 28.456 28.738 -0.062 0.000 0.935 354 Q HN 0.322 nan 8.270 nan 0.000 0.455 355 M N -0.411 118.924 119.600 -0.442 0.000 2.561 355 M HA 0.114 4.589 4.480 -0.007 0.000 0.238 355 M C -0.267 175.797 176.300 -0.394 0.000 1.131 355 M CA 0.043 55.068 55.300 -0.458 0.000 1.046 355 M CB 0.111 32.309 32.600 -0.669 0.000 1.532 355 M HN 0.173 nan 8.290 nan 0.000 0.497 356 W N 1.079 122.141 121.300 -0.397 0.000 2.042 356 W HA 0.138 4.793 4.660 -0.008 0.000 0.358 356 W C 0.002 176.561 176.519 0.067 0.000 1.325 356 W CA -0.183 57.085 57.345 -0.128 0.000 1.311 356 W CB 0.351 29.749 29.460 -0.103 0.000 1.210 356 W HN -0.060 nan 8.180 nan 0.000 0.620 357 I N 2.370 123.258 120.570 0.530 0.000 2.420 357 I HA 0.128 4.294 4.170 -0.007 0.000 0.282 357 I C 0.262 176.642 176.117 0.440 0.000 1.019 357 I CA -0.745 60.804 61.300 0.415 0.000 1.130 357 I CB 0.631 38.911 38.000 0.467 0.000 1.262 357 I HN 0.295 nan 8.210 nan 0.000 0.454 358 T N 1.194 115.893 114.554 0.242 0.000 2.899 358 T HA 0.150 4.495 4.350 -0.007 0.000 0.295 358 T C 1.028 175.755 174.700 0.046 0.000 1.033 358 T CA -0.627 61.569 62.100 0.159 0.000 1.084 358 T CB 1.825 70.732 68.868 0.066 0.000 0.979 358 T HN 0.618 nan 8.240 nan 0.000 0.532 359 K N 0.380 120.819 120.400 0.065 0.000 2.147 359 K HA -0.190 4.126 4.320 -0.007 0.000 0.205 359 K C 2.366 178.872 176.600 -0.157 0.000 1.049 359 K CA 1.249 57.435 56.287 -0.167 0.000 0.936 359 K CB -0.120 32.426 32.500 0.077 0.000 0.722 359 K HN 0.782 nan 8.250 nan 0.000 0.446 360 Q N 0.759 120.520 119.800 -0.065 0.000 2.020 360 Q HA -0.226 4.110 4.340 -0.007 0.000 0.202 360 Q C 1.704 177.658 176.000 -0.078 0.000 0.982 360 Q CA 1.873 57.642 55.803 -0.056 0.000 0.838 360 Q CB -0.003 28.718 28.738 -0.028 0.000 0.899 360 Q HN 0.400 nan 8.270 nan 0.000 0.423 361 E N -0.625 119.540 120.200 -0.058 0.000 2.097 361 E HA -0.247 4.099 4.350 -0.007 0.000 0.196 361 E C 1.805 178.349 176.600 -0.093 0.000 1.000 361 E CA 1.549 57.921 56.400 -0.047 0.000 0.804 361 E CB -0.274 29.433 29.700 0.012 0.000 0.740 361 E HN 0.437 nan 8.360 nan 0.000 0.454 362 Y N 2.034 122.130 120.300 -0.339 0.000 2.109 362 Y HA -0.224 4.325 4.550 -0.003 0.000 0.285 362 Y C 1.927 177.656 175.900 -0.284 0.000 1.131 362 Y CA 1.840 59.684 58.100 -0.426 0.000 1.121 362 Y CB -0.242 37.583 38.460 -1.059 0.000 0.987 362 Y HN -0.074 nan 8.280 nan 0.000 0.495 363 D N 0.320 120.528 120.400 -0.320 0.000 2.158 363 D HA -0.223 4.412 4.640 -0.007 0.000 0.197 363 D C 1.985 178.134 176.300 -0.251 0.000 0.995 363 D CA 1.740 55.566 54.000 -0.291 0.000 0.846 363 D CB -0.264 40.474 40.800 -0.104 0.000 0.941 363 D HN 0.660 nan 8.370 nan 0.000 0.456 364 E N 0.333 120.423 120.200 -0.183 0.000 1.999 364 E HA -0.097 4.249 4.350 -0.007 0.000 0.194 364 E C 2.030 178.541 176.600 -0.148 0.000 0.995 364 E CA 1.012 57.333 56.400 -0.132 0.000 0.825 364 E CB -0.020 29.628 29.700 -0.085 0.000 0.777 364 E HN 0.110 nan 8.360 nan 0.000 0.459 365 A N 0.360 123.098 122.820 -0.137 0.000 1.873 365 A HA 0.240 4.555 4.320 -0.007 0.000 0.215 365 A C 1.255 178.748 177.584 -0.152 0.000 1.186 365 A CA 1.648 53.621 52.037 -0.108 0.000 0.616 365 A CB -0.868 18.099 19.000 -0.055 0.000 0.823 365 A HN 0.630 nan 8.150 nan 0.000 0.442 366 G N -2.832 105.811 108.800 -0.262 0.000 2.525 366 G HA2 0.025 3.981 3.960 -0.007 0.000 0.685 366 G HA3 0.025 3.981 3.960 -0.007 0.000 0.685 366 G C -1.872 172.953 174.900 -0.126 0.000 1.290 366 G CA -0.299 44.604 45.100 -0.328 0.000 0.915 366 G HN 0.033 nan 8.290 nan 0.000 0.548 367 P HA -0.102 nan 4.420 nan 0.000 0.217 367 P C 2.013 179.363 177.300 0.083 0.000 1.148 367 P CA 2.354 65.526 63.100 0.119 0.000 0.834 367 P CB -0.101 31.668 31.700 0.114 0.000 0.783 368 S N -1.916 113.847 115.700 0.105 0.000 2.727 368 S HA -0.006 4.459 4.470 -0.007 0.000 0.226 368 S C 1.587 176.304 174.600 0.195 0.000 0.963 368 S CA 0.118 58.452 58.200 0.222 0.000 0.950 368 S CB -1.338 61.952 63.200 0.149 0.000 0.779 368 S HN 0.157 nan 8.310 nan 0.000 0.532 369 I N 0.181 120.799 120.570 0.080 0.000 3.645 369 I HA 0.195 4.361 4.170 -0.007 0.000 0.300 369 I C 1.626 177.754 176.117 0.020 0.000 1.260 369 I CA 0.240 61.579 61.300 0.065 0.000 1.365 369 I CB 0.351 38.383 38.000 0.053 0.000 1.077 369 I HN 0.279 nan 8.210 nan 0.000 0.439 370 V N 1.529 121.380 119.914 -0.104 0.000 3.623 370 V HA -0.100 4.016 4.120 -0.007 0.000 0.274 370 V C 1.536 177.437 176.094 -0.323 0.000 1.244 370 V CA 1.142 63.320 62.300 -0.202 0.000 1.182 370 V CB -1.085 30.614 31.823 -0.206 0.000 0.925 370 V HN 0.456 nan 8.190 nan 0.000 0.462 371 H N -0.220 118.868 119.070 0.031 0.000 2.622 371 H HA 0.386 4.937 4.556 -0.008 0.000 0.269 371 H C 0.993 176.349 175.328 0.048 0.000 0.977 371 H CA 0.028 56.094 56.048 0.030 0.000 1.179 371 H CB 0.746 30.526 29.762 0.030 0.000 1.458 371 H HN 0.423 nan 8.280 nan 0.000 0.531 372 R N 0.000 120.585 120.500 0.141 0.000 2.786 372 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 372 R CA 0.000 56.176 56.100 0.127 0.000 0.921 372 R CB 0.000 30.365 30.300 0.108 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535