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 2zvw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLELRLVQGS LLKKVLEAVK DLVNDANFDC STTGFSLQAM DSSHVALVSL DATA SEQUENCE LLRSEGFEHY RCDRNLSMGM NLGNMSKMLK CAGNDDIITI KADDGSDTVT DATA SEQUENCE FMFESPTQDK IADFEMKLMD IDSEHLGIPD AEYHSIVRMP SGEFSRICKD DATA SEQUENCE LSSIGDTVVI SVTKEGVKFS TAGDIGTANI VLRQNTTVDK PEDAIVIEMN DATA SEQUENCE EPVSLSFALR YMNSFTKATP LSETVTISLS SELPVVVEYK VAEMGYIRYY DATA SEQUENCE LAPKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 2.242 123.424 121.223 -0.068 0.000 2.516 2 L HA 0.659 4.999 4.340 0.000 0.000 0.267 2 L C -1.334 175.464 176.870 -0.120 0.000 0.957 2 L CA 0.234 55.006 54.840 -0.114 0.000 0.860 2 L CB 1.861 43.867 42.059 -0.090 0.000 1.265 2 L HN 0.826 nan 8.230 nan 0.000 0.403 3 E N 5.692 125.790 120.200 -0.169 0.000 2.283 3 E HA 0.540 4.890 4.350 0.000 0.000 0.258 3 E C -1.950 174.534 176.600 -0.193 0.000 0.893 3 E CA -0.523 55.818 56.400 -0.099 0.000 0.798 3 E CB 1.179 30.903 29.700 0.040 0.000 1.242 3 E HN 0.710 nan 8.360 nan 0.000 0.414 4 L N 4.483 125.601 121.223 -0.175 0.000 2.349 4 L HA 0.588 4.928 4.340 0.000 0.000 0.278 4 L C -0.149 176.785 176.870 0.106 0.000 0.996 4 L CA -0.838 53.876 54.840 -0.209 0.000 0.825 4 L CB 1.808 43.570 42.059 -0.495 0.000 1.243 4 L HN 0.376 nan 8.230 nan 0.000 0.412 5 R N 3.504 124.162 120.500 0.265 0.000 2.310 5 R HA 0.587 4.927 4.340 0.000 0.000 0.324 5 R C -1.573 174.901 176.300 0.289 0.000 0.955 5 R CA -0.705 55.550 56.100 0.259 0.000 0.830 5 R CB 1.417 31.851 30.300 0.222 0.000 1.154 5 R HN 0.518 nan 8.270 nan 0.000 0.458 6 L N 6.204 127.514 121.223 0.144 0.000 2.294 6 L HA 0.269 4.609 4.340 0.000 0.000 0.283 6 L C 0.344 177.185 176.870 -0.049 0.000 1.015 6 L CA -0.198 54.607 54.840 -0.059 0.000 0.831 6 L CB 1.883 43.812 42.059 -0.217 0.000 1.217 6 L HN 0.619 nan 8.230 nan 0.000 0.420 7 V N 2.826 122.710 119.914 -0.049 0.000 2.295 7 V HA -0.191 3.929 4.120 0.000 0.000 0.246 7 V C 1.306 177.362 176.094 -0.064 0.000 1.049 7 V CA 1.545 63.824 62.300 -0.036 0.000 1.024 7 V CB -0.472 31.336 31.823 -0.025 0.000 0.648 7 V HN 0.875 nan 8.190 nan 0.000 0.447 8 Q N 0.408 120.151 119.800 -0.095 0.000 2.844 8 Q HA 0.204 4.544 4.340 0.000 0.000 0.235 8 Q C 1.437 177.360 176.000 -0.129 0.000 1.336 8 Q CA 0.198 55.940 55.803 -0.102 0.000 1.026 8 Q CB 0.471 29.148 28.738 -0.101 0.000 1.513 8 Q HN 0.544 nan 8.270 nan 0.000 0.577 9 G N 0.910 109.635 108.800 -0.125 0.000 2.450 9 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 9 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 9 G C 1.425 176.216 174.900 -0.182 0.000 1.130 9 G CA 0.955 45.961 45.100 -0.158 0.000 0.760 9 G HN 0.669 nan 8.290 nan 0.000 0.557 10 S N 0.582 116.186 115.700 -0.160 0.000 2.420 10 S HA -0.063 4.407 4.470 0.000 0.000 0.237 10 S C 2.253 176.777 174.600 -0.126 0.000 1.023 10 S CA 1.115 59.226 58.200 -0.148 0.000 0.991 10 S CB -0.368 62.762 63.200 -0.116 0.000 0.792 10 S HN 0.335 nan 8.310 nan 0.000 0.488 11 L N -0.083 121.067 121.223 -0.121 0.000 2.046 11 L HA -0.029 4.311 4.340 0.000 0.000 0.208 11 L C 2.605 179.421 176.870 -0.091 0.000 1.077 11 L CA 1.050 55.829 54.840 -0.101 0.000 0.747 11 L CB -0.541 41.447 42.059 -0.118 0.000 0.896 11 L HN 0.328 nan 8.230 nan 0.000 0.432 12 L N -0.118 121.033 121.223 -0.120 0.000 2.141 12 L HA -0.170 4.170 4.340 0.000 0.000 0.209 12 L C 2.411 179.218 176.870 -0.105 0.000 1.094 12 L CA 1.696 56.475 54.840 -0.102 0.000 0.763 12 L CB -0.434 41.532 42.059 -0.154 0.000 0.908 12 L HN 0.099 nan 8.230 nan 0.000 0.437 13 K N -0.688 119.626 120.400 -0.144 0.000 2.057 13 K HA -0.143 4.177 4.320 0.000 0.000 0.206 13 K C 2.081 178.633 176.600 -0.079 0.000 1.050 13 K CA 1.397 57.599 56.287 -0.142 0.000 0.935 13 K CB -0.117 32.275 32.500 -0.179 0.000 0.715 13 K HN 0.271 nan 8.250 nan 0.000 0.439 14 K N 0.697 121.056 120.400 -0.067 0.000 2.057 14 K HA -0.080 4.240 4.320 0.000 0.000 0.206 14 K C 2.116 178.709 176.600 -0.011 0.000 1.050 14 K CA 1.009 57.270 56.287 -0.043 0.000 0.935 14 K CB -0.110 32.362 32.500 -0.047 0.000 0.715 14 K HN -0.083 nan 8.250 nan 0.000 0.439 15 V N 1.851 121.768 119.914 0.005 0.000 2.255 15 V HA -0.267 3.853 4.120 0.000 0.000 0.247 15 V C 2.255 178.401 176.094 0.087 0.000 1.051 15 V CA 1.525 63.856 62.300 0.052 0.000 1.018 15 V CB -0.383 31.495 31.823 0.091 0.000 0.641 15 V HN 0.305 nan 8.190 nan 0.000 0.445 16 L N -0.436 120.837 121.223 0.085 0.000 2.046 16 L HA -0.117 4.223 4.340 0.000 0.000 0.208 16 L C 2.683 179.598 176.870 0.076 0.000 1.077 16 L CA 1.807 56.712 54.840 0.108 0.000 0.747 16 L CB -1.425 40.675 42.059 0.069 0.000 0.896 16 L HN 0.401 nan 8.230 nan 0.000 0.432 17 E N -0.070 120.150 120.200 0.034 0.000 2.085 17 E HA -0.185 4.165 4.350 0.000 0.000 0.194 17 E C 2.182 178.809 176.600 0.045 0.000 0.994 17 E CA 1.461 57.875 56.400 0.023 0.000 0.801 17 E CB 0.031 29.726 29.700 -0.007 0.000 0.743 17 E HN 0.435 nan 8.360 nan 0.000 0.453 18 A N 0.593 123.449 122.820 0.060 0.000 1.929 18 A HA -0.095 4.226 4.320 0.000 0.000 0.216 18 A C 2.429 180.126 177.584 0.188 0.000 1.176 18 A CA 1.540 53.641 52.037 0.106 0.000 0.628 18 A CB -0.424 18.640 19.000 0.108 0.000 0.816 18 A HN 0.213 nan 8.150 nan 0.000 0.444 19 V N -0.757 119.256 119.914 0.164 0.000 2.788 19 V HA -0.108 4.012 4.120 0.000 0.000 0.251 19 V C 2.092 178.275 176.094 0.149 0.000 1.068 19 V CA 1.859 64.265 62.300 0.177 0.000 1.090 19 V CB -0.842 31.050 31.823 0.115 0.000 0.710 19 V HN 0.686 nan 8.190 nan 0.000 0.467 20 K N 0.459 120.933 120.400 0.123 0.000 2.211 20 K HA -0.166 4.154 4.320 0.000 0.000 0.203 20 K C 1.422 178.075 176.600 0.088 0.000 1.050 20 K CA 2.130 58.480 56.287 0.105 0.000 0.945 20 K CB -0.469 32.087 32.500 0.094 0.000 0.732 20 K HN 0.421 nan 8.250 nan 0.000 0.451 21 D N 0.017 120.466 120.400 0.082 0.000 2.347 21 D HA -0.002 4.638 4.640 0.000 0.000 0.213 21 D C 1.326 177.665 176.300 0.065 0.000 0.985 21 D CA 0.276 54.308 54.000 0.053 0.000 0.879 21 D CB 0.302 41.116 40.800 0.022 0.000 0.919 21 D HN 0.166 nan 8.370 nan 0.000 0.526 22 L N -0.687 120.610 121.223 0.124 0.000 2.269 22 L HA 0.250 4.590 4.340 0.000 0.000 0.200 22 L C 0.139 177.105 176.870 0.161 0.000 1.069 22 L CA 0.728 55.672 54.840 0.172 0.000 0.804 22 L CB 0.482 42.717 42.059 0.294 0.000 0.987 22 L HN -0.272 nan 8.230 nan 0.000 0.468 23 V N 0.656 120.656 119.914 0.144 0.000 2.680 23 V HA 0.342 4.462 4.120 0.000 0.000 0.309 23 V C 0.419 176.572 176.094 0.099 0.000 1.052 23 V CA -0.718 61.654 62.300 0.119 0.000 0.908 23 V CB 1.780 33.663 31.823 0.101 0.000 1.001 23 V HN 0.220 nan 8.190 nan 0.000 0.431 24 N N 1.398 120.152 118.700 0.091 0.000 2.258 24 N HA 0.075 4.815 4.740 0.000 0.000 0.183 24 N C -0.089 175.476 175.510 0.092 0.000 1.029 24 N CA 0.707 53.809 53.050 0.086 0.000 0.857 24 N CB 0.460 38.992 38.487 0.076 0.000 1.008 24 N HN 0.695 nan 8.380 nan 0.000 0.433 25 D N 0.022 120.472 120.400 0.083 0.000 2.457 25 D HA 0.629 5.269 4.640 0.000 0.000 0.240 25 D C -0.752 175.580 176.300 0.053 0.000 1.041 25 D CA -0.403 53.647 54.000 0.083 0.000 0.861 25 D CB 2.823 43.669 40.800 0.077 0.000 1.394 25 D HN 0.084 nan 8.370 nan 0.000 0.473 26 A N 1.701 124.542 122.820 0.035 0.000 2.594 26 A HA 0.356 4.676 4.320 0.000 0.000 0.296 26 A C -1.206 176.326 177.584 -0.085 0.000 1.061 26 A CA -0.908 51.094 52.037 -0.058 0.000 0.689 26 A CB 1.398 20.294 19.000 -0.173 0.000 1.280 26 A HN 0.442 nan 8.150 nan 0.000 0.406 27 N N 0.733 119.380 118.700 -0.087 0.000 2.472 27 N HA 0.456 5.196 4.740 0.000 0.000 0.277 27 N C -1.507 173.893 175.510 -0.184 0.000 1.081 27 N CA 0.472 53.497 53.050 -0.043 0.000 0.973 27 N CB 0.556 39.037 38.487 -0.010 0.000 1.105 27 N HN 0.469 nan 8.380 nan 0.000 0.470 28 F N 1.404 121.313 119.950 -0.069 0.000 2.385 28 F HA 0.206 4.733 4.527 0.000 0.000 0.360 28 F C 0.537 176.213 175.800 -0.207 0.000 1.122 28 F CA -0.659 57.190 58.000 -0.250 0.000 1.090 28 F CB 0.956 39.747 39.000 -0.349 0.000 1.150 28 F HN 0.183 nan 8.300 nan 0.000 0.472 29 D N 3.306 123.663 120.400 -0.072 0.000 2.198 29 D HA 0.326 4.966 4.640 0.000 0.000 0.245 29 D C -0.786 175.508 176.300 -0.009 0.000 1.079 29 D CA -0.102 53.892 54.000 -0.010 0.000 0.854 29 D CB 1.633 42.448 40.800 0.025 0.000 1.148 29 D HN 0.335 nan 8.370 nan 0.000 0.456 30 C N 1.745 121.082 119.300 0.061 0.000 2.379 30 C HA 0.716 5.176 4.460 0.000 0.000 0.323 30 C C 0.580 175.638 174.990 0.113 0.000 1.262 30 C CA -0.382 58.716 59.018 0.133 0.000 1.581 30 C CB 0.831 28.660 27.740 0.148 0.000 2.221 30 C HN 0.579 nan 8.230 nan 0.000 0.497 31 S N 0.298 116.092 115.700 0.157 0.000 2.911 31 S HA 0.425 4.895 4.470 0.000 0.000 0.319 31 S C 0.862 175.573 174.600 0.185 0.000 1.154 31 S CA -0.263 58.009 58.200 0.121 0.000 0.857 31 S CB 1.274 64.520 63.200 0.075 0.000 1.279 31 S HN 0.764 nan 8.310 nan 0.000 0.593 32 T N 0.692 115.313 114.554 0.111 0.000 3.054 32 T HA 0.037 4.387 4.350 0.000 0.000 0.259 32 T C 1.430 176.113 174.700 -0.028 0.000 1.092 32 T CA 1.592 63.751 62.100 0.099 0.000 1.121 32 T CB -0.530 68.370 68.868 0.054 0.000 0.912 32 T HN 0.514 nan 8.240 nan 0.000 0.489 33 T N 0.397 114.938 114.554 -0.021 0.000 2.809 33 T HA 0.428 4.778 4.350 0.000 0.000 0.260 33 T C 0.961 175.584 174.700 -0.129 0.000 1.039 33 T CA 0.919 62.981 62.100 -0.064 0.000 1.141 33 T CB -0.131 68.731 68.868 -0.012 0.000 0.869 33 T HN 0.614 nan 8.240 nan 0.000 0.437 34 G N -0.035 108.738 108.800 -0.045 0.000 2.321 34 G HA2 0.404 4.364 3.960 0.000 0.000 0.296 34 G HA3 0.404 4.364 3.960 0.000 0.000 0.296 34 G C -2.059 172.987 174.900 0.242 0.000 1.287 34 G CA -1.018 44.087 45.100 0.010 0.000 0.846 34 G HN 0.094 nan 8.290 nan 0.000 0.508 35 F N 2.785 122.818 119.950 0.139 0.000 2.313 35 F HA 0.652 5.179 4.527 0.000 0.000 0.369 35 F C 0.742 176.650 175.800 0.179 0.000 1.109 35 F CA -0.394 57.716 58.000 0.184 0.000 1.132 35 F CB 0.710 39.848 39.000 0.230 0.000 1.291 35 F HN 0.656 nan 8.300 nan 0.000 0.496 36 S N 6.237 121.886 115.700 -0.086 0.000 2.759 36 S HA 0.899 5.369 4.470 0.000 0.000 0.310 36 S C -1.073 173.387 174.600 -0.235 0.000 1.123 36 S CA -0.853 57.274 58.200 -0.121 0.000 0.959 36 S CB 2.187 65.342 63.200 -0.075 0.000 1.172 36 S HN 0.876 nan 8.310 nan 0.000 0.539 37 L N -0.140 120.942 121.223 -0.234 0.000 2.643 37 L HA 0.511 4.851 4.340 0.000 0.000 0.257 37 L C -2.040 174.662 176.870 -0.280 0.000 0.922 37 L CA -0.215 54.430 54.840 -0.325 0.000 0.909 37 L CB 1.859 43.575 42.059 -0.572 0.000 1.424 37 L HN 0.956 nan 8.230 nan 0.000 0.422 38 Q N 3.486 123.090 119.800 -0.327 0.000 2.289 38 Q HA 0.847 5.187 4.340 0.000 0.000 0.270 38 Q C -1.935 173.928 176.000 -0.229 0.000 1.038 38 Q CA -0.290 55.294 55.803 -0.365 0.000 0.812 38 Q CB 2.494 30.841 28.738 -0.651 0.000 1.300 38 Q HN 0.916 nan 8.270 nan 0.000 0.427 39 A N 3.673 126.420 122.820 -0.122 0.000 2.608 39 A HA 0.744 5.064 4.320 0.000 0.000 0.292 39 A C -1.597 175.987 177.584 -0.001 0.000 1.066 39 A CA -0.682 51.336 52.037 -0.032 0.000 0.676 39 A CB 1.791 20.780 19.000 -0.018 0.000 1.277 39 A HN 0.727 nan 8.150 nan 0.000 0.413 40 M N 1.835 121.443 119.600 0.014 0.000 2.598 40 M HA 0.335 4.815 4.480 0.000 0.000 0.317 40 M C -0.506 175.880 176.300 0.143 0.000 1.179 40 M CA -0.897 54.430 55.300 0.045 0.000 0.936 40 M CB 1.801 34.331 32.600 -0.115 0.000 1.713 40 M HN 0.946 nan 8.290 nan 0.000 0.460 41 D N 0.596 121.127 120.400 0.218 0.000 2.371 41 D HA 0.041 4.681 4.640 0.000 0.000 0.242 41 D C 0.836 177.303 176.300 0.278 0.000 1.218 41 D CA -0.051 54.099 54.000 0.249 0.000 0.945 41 D CB 0.485 41.481 40.800 0.326 0.000 1.137 41 D HN 0.726 nan 8.370 nan 0.000 0.464 42 S N 0.385 116.212 115.700 0.212 0.000 2.387 42 S HA -0.208 4.262 4.470 0.000 0.000 0.230 42 S C 1.812 176.486 174.600 0.124 0.000 1.035 42 S CA 1.287 59.583 58.200 0.160 0.000 1.014 42 S CB -0.650 62.609 63.200 0.098 0.000 0.836 42 S HN 0.477 nan 8.310 nan 0.000 0.466 43 S N 0.238 116.041 115.700 0.170 0.000 2.522 43 S HA 0.049 4.519 4.470 0.000 0.000 0.227 43 S C 0.061 174.769 174.600 0.180 0.000 0.986 43 S CA 0.544 58.818 58.200 0.123 0.000 0.929 43 S CB -0.459 62.846 63.200 0.175 0.000 0.769 43 S HN 0.681 nan 8.310 nan 0.000 0.529 44 H N -1.449 117.672 119.070 0.085 0.000 3.080 44 H HA -0.114 4.442 4.556 0.000 0.000 0.254 44 H C 0.913 176.263 175.328 0.036 0.000 1.179 44 H CA 0.613 56.697 56.048 0.060 0.000 1.144 44 H CB -2.249 27.538 29.762 0.043 0.000 1.261 44 H HN 0.277 nan 8.280 nan 0.000 0.333 45 V N -1.671 118.313 119.914 0.117 0.000 3.052 45 V HA 0.328 4.448 4.120 0.000 0.000 0.254 45 V C 1.543 177.608 176.094 -0.049 0.000 1.100 45 V CA 1.212 63.482 62.300 -0.050 0.000 1.112 45 V CB 0.177 31.826 31.823 -0.291 0.000 0.738 45 V HN 0.633 nan 8.190 nan 0.000 0.469 46 A N -0.300 122.569 122.820 0.082 0.000 2.479 46 A HA 0.870 5.190 4.320 0.000 0.000 0.296 46 A C -1.362 176.359 177.584 0.228 0.000 1.121 46 A CA -0.494 51.685 52.037 0.237 0.000 0.743 46 A CB 2.238 21.533 19.000 0.493 0.000 1.323 46 A HN 0.177 nan 8.150 nan 0.000 0.415 47 L N 0.745 122.116 121.223 0.246 0.000 2.466 47 L HA 0.802 5.142 4.340 0.000 0.000 0.258 47 L C -1.747 175.240 176.870 0.194 0.000 0.973 47 L CA -0.818 54.122 54.840 0.167 0.000 0.826 47 L CB 2.058 44.151 42.059 0.056 0.000 1.372 47 L HN 0.768 nan 8.230 nan 0.000 0.409 48 V N 2.987 122.962 119.914 0.101 0.000 2.540 48 V HA 0.701 4.821 4.120 0.000 0.000 0.302 48 V C -0.905 175.153 176.094 -0.060 0.000 1.035 48 V CA -0.001 62.287 62.300 -0.021 0.000 0.873 48 V CB 2.104 33.917 31.823 -0.016 0.000 0.992 48 V HN 0.795 nan 8.190 nan 0.000 0.428 49 S N 6.628 122.291 115.700 -0.062 0.000 2.659 49 S HA 0.711 5.181 4.470 0.000 0.000 0.312 49 S C -1.144 173.444 174.600 -0.019 0.000 1.114 49 S CA -0.541 57.654 58.200 -0.009 0.000 1.063 49 S CB 1.132 64.428 63.200 0.161 0.000 0.996 49 S HN 0.981 nan 8.310 nan 0.000 0.478 50 L N 5.584 126.741 121.223 -0.109 0.000 2.342 50 L HA 0.957 5.297 4.340 0.000 0.000 0.271 50 L C -1.651 175.072 176.870 -0.244 0.000 1.008 50 L CA -0.666 54.075 54.840 -0.165 0.000 0.818 50 L CB 1.813 43.809 42.059 -0.105 0.000 1.296 50 L HN 0.649 nan 8.230 nan 0.000 0.427 51 L N 5.255 126.213 121.223 -0.441 0.000 2.516 51 L HA 0.576 4.916 4.340 0.000 0.000 0.267 51 L C -2.042 174.698 176.870 -0.217 0.000 0.957 51 L CA -0.255 54.365 54.840 -0.366 0.000 0.860 51 L CB 1.873 43.576 42.059 -0.594 0.000 1.265 51 L HN 0.596 nan 8.230 nan 0.000 0.403 52 L N 5.762 127.029 121.223 0.074 0.000 2.324 52 L HA 0.545 4.885 4.340 0.000 0.000 0.274 52 L C 0.188 177.223 176.870 0.275 0.000 1.012 52 L CA -0.701 54.264 54.840 0.208 0.000 0.859 52 L CB 1.271 43.602 42.059 0.453 0.000 1.224 52 L HN 0.655 nan 8.230 nan 0.000 0.429 53 R N 0.733 121.297 120.500 0.107 0.000 2.640 53 R HA -0.028 4.312 4.340 0.000 0.000 0.270 53 R C 1.493 177.841 176.300 0.079 0.000 1.024 53 R CA 0.346 56.473 56.100 0.045 0.000 1.085 53 R CB 0.707 31.009 30.300 0.004 0.000 0.963 53 R HN 0.747 nan 8.270 nan 0.000 0.426 54 S N 1.495 117.054 115.700 -0.235 0.000 2.400 54 S HA -0.187 4.283 4.470 0.000 0.000 0.232 54 S C 1.291 175.824 174.600 -0.113 0.000 1.025 54 S CA 1.185 59.009 58.200 -0.627 0.000 0.993 54 S CB -0.091 62.391 63.200 -1.197 0.000 0.808 54 S HN 0.597 nan 8.310 nan 0.000 0.478 55 E N 1.760 121.930 120.200 -0.050 0.000 2.265 55 E HA 0.064 4.414 4.350 0.000 0.000 0.196 55 E C 2.098 178.729 176.600 0.052 0.000 0.996 55 E CA 0.958 57.364 56.400 0.009 0.000 0.832 55 E CB -0.934 28.762 29.700 -0.006 0.000 0.756 55 E HN 0.698 nan 8.360 nan 0.000 0.491 56 G N -0.433 108.408 108.800 0.069 0.000 2.448 56 G HA2 -0.111 3.849 3.960 0.000 0.000 0.218 56 G HA3 -0.111 3.849 3.960 0.000 0.000 0.218 56 G C 0.050 174.895 174.900 -0.092 0.000 1.135 56 G CA -0.146 44.926 45.100 -0.046 0.000 0.784 56 G HN 0.075 nan 8.290 nan 0.000 0.543 57 F N 0.809 120.778 119.950 0.032 0.000 2.438 57 F HA 0.291 4.818 4.527 0.000 0.000 0.356 57 F C 1.489 177.344 175.800 0.091 0.000 1.099 57 F CA -0.830 57.223 58.000 0.088 0.000 1.185 57 F CB 1.449 40.580 39.000 0.218 0.000 1.115 57 F HN 0.138 nan 8.300 nan 0.000 0.526 58 E N 1.694 122.026 120.200 0.220 0.000 2.118 58 E HA -0.262 4.088 4.350 0.000 0.000 0.195 58 E C -0.161 176.593 176.600 0.257 0.000 0.992 58 E CA 1.209 57.716 56.400 0.178 0.000 0.804 58 E CB 0.091 29.866 29.700 0.126 0.000 0.741 58 E HN 0.663 nan 8.360 nan 0.000 0.458 59 H N -1.510 117.674 119.070 0.190 0.000 2.689 59 H HA 0.289 4.845 4.556 0.000 0.000 0.346 59 H C -2.174 173.267 175.328 0.189 0.000 1.037 59 H CA -0.770 55.367 56.048 0.148 0.000 1.234 59 H CB 0.885 30.695 29.762 0.081 0.000 1.572 59 H HN 0.053 nan 8.280 nan 0.000 0.524 60 Y N 5.128 125.189 120.300 -0.397 0.000 2.322 60 Y HA 0.403 4.953 4.550 0.000 0.000 0.324 60 Y C -1.087 174.564 175.900 -0.415 0.000 1.027 60 Y CA -0.736 57.146 58.100 -0.364 0.000 1.179 60 Y CB 0.870 39.213 38.460 -0.196 0.000 1.136 60 Y HN 0.692 nan 8.280 nan 0.000 0.449 61 R N 5.580 125.674 120.500 -0.678 0.000 2.473 61 R HA 0.620 4.960 4.340 0.000 0.000 0.303 61 R C -2.092 173.972 176.300 -0.394 0.000 1.002 61 R CA -0.378 55.483 56.100 -0.399 0.000 0.884 61 R CB 0.910 31.032 30.300 -0.297 0.000 1.173 61 R HN 0.737 nan 8.270 nan 0.000 0.464 62 C N 5.637 124.799 119.300 -0.230 0.000 2.534 62 C HA 0.320 4.780 4.460 0.000 0.000 0.309 62 C C 0.704 175.668 174.990 -0.043 0.000 1.072 62 C CA -0.711 58.219 59.018 -0.147 0.000 1.441 62 C CB 0.319 28.009 27.740 -0.083 0.000 1.906 62 C HN 0.933 nan 8.230 nan 0.000 0.429 63 D N 2.542 122.915 120.400 -0.044 0.000 2.092 63 D HA -0.072 4.568 4.640 0.000 0.000 0.193 63 D C 1.045 177.343 176.300 -0.003 0.000 0.994 63 D CA 1.506 55.495 54.000 -0.018 0.000 0.828 63 D CB 0.183 40.971 40.800 -0.019 0.000 0.963 63 D HN 0.811 nan 8.370 nan 0.000 0.450 64 R N -0.689 119.809 120.500 -0.003 0.000 2.836 64 R HA 0.461 4.801 4.340 0.000 0.000 0.269 64 R C -0.950 175.358 176.300 0.013 0.000 1.010 64 R CA -0.803 55.301 56.100 0.007 0.000 0.930 64 R CB 0.669 30.971 30.300 0.004 0.000 1.218 64 R HN -0.237 nan 8.270 nan 0.000 0.473 65 N N 1.322 120.033 118.700 0.019 0.000 2.429 65 N HA 0.114 4.854 4.740 0.000 0.000 0.271 65 N C -0.583 174.939 175.510 0.020 0.000 1.272 65 N CA -0.118 52.947 53.050 0.025 0.000 0.921 65 N CB 0.274 38.774 38.487 0.023 0.000 1.128 65 N HN 0.344 nan 8.380 nan 0.000 0.481 66 L N -0.365 120.875 121.223 0.027 0.000 2.341 66 L HA 0.777 5.117 4.340 0.000 0.000 0.267 66 L C -0.283 176.610 176.870 0.038 0.000 1.009 66 L CA -0.930 53.925 54.840 0.026 0.000 0.819 66 L CB 2.078 44.151 42.059 0.022 0.000 1.323 66 L HN 0.171 nan 8.230 nan 0.000 0.425 67 S N 2.534 118.254 115.700 0.034 0.000 2.482 67 S HA 0.774 5.244 4.470 0.000 0.000 0.303 67 S C -0.692 173.947 174.600 0.065 0.000 1.091 67 S CA -0.714 57.511 58.200 0.041 0.000 1.057 67 S CB 1.051 64.258 63.200 0.011 0.000 1.031 67 S HN 0.723 nan 8.310 nan 0.000 0.485 68 M N 4.078 123.746 119.600 0.113 0.000 2.093 68 M HA 0.358 4.838 4.480 0.000 0.000 0.297 68 M C 0.295 176.711 176.300 0.194 0.000 0.938 68 M CA -0.652 54.738 55.300 0.149 0.000 0.920 68 M CB 1.705 34.417 32.600 0.187 0.000 1.517 68 M HN 0.784 nan 8.290 nan 0.000 0.427 69 G N 4.609 113.489 108.800 0.133 0.000 2.355 69 G HA2 0.673 4.633 3.960 0.000 0.000 0.276 69 G HA3 0.673 4.633 3.960 0.000 0.000 0.276 69 G C -0.673 174.332 174.900 0.174 0.000 1.198 69 G CA -0.345 44.833 45.100 0.130 0.000 0.876 69 G HN 0.650 nan 8.290 nan 0.000 0.478 70 M N 2.153 121.891 119.600 0.229 0.000 2.446 70 M HA 0.227 4.707 4.480 0.000 0.000 0.294 70 M C -0.459 175.971 176.300 0.216 0.000 1.158 70 M CA -0.934 54.518 55.300 0.253 0.000 0.899 70 M CB 2.609 35.440 32.600 0.386 0.000 1.687 70 M HN 0.510 nan 8.290 nan 0.000 0.455 71 N N 3.387 122.195 118.700 0.179 0.000 2.399 71 N HA 0.150 4.890 4.740 0.000 0.000 0.259 71 N C 0.503 176.122 175.510 0.181 0.000 1.160 71 N CA 0.110 53.250 53.050 0.150 0.000 0.946 71 N CB 0.690 39.250 38.487 0.122 0.000 1.156 71 N HN 0.754 nan 8.380 nan 0.000 0.489 72 L N 3.047 124.379 121.223 0.182 0.000 2.127 72 L HA -0.117 4.223 4.340 0.000 0.000 0.211 72 L C 2.337 179.298 176.870 0.151 0.000 1.089 72 L CA 1.412 56.371 54.840 0.198 0.000 0.757 72 L CB -0.503 41.662 42.059 0.177 0.000 0.899 72 L HN 0.575 nan 8.230 nan 0.000 0.434 73 G N -0.171 108.702 108.800 0.122 0.000 2.422 73 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 73 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 73 G C 1.378 176.343 174.900 0.109 0.000 1.140 73 G CA 0.619 45.778 45.100 0.100 0.000 0.775 73 G HN 0.336 nan 8.290 nan 0.000 0.545 74 N N -0.062 118.716 118.700 0.130 0.000 2.250 74 N HA 0.014 4.754 4.740 0.000 0.000 0.181 74 N C 2.000 177.621 175.510 0.185 0.000 1.017 74 N CA 0.736 53.875 53.050 0.149 0.000 0.866 74 N CB -0.359 38.217 38.487 0.150 0.000 0.985 74 N HN 0.334 nan 8.380 nan 0.000 0.429 75 M N -0.061 119.656 119.600 0.196 0.000 2.175 75 M HA -0.076 4.404 4.480 0.000 0.000 0.264 75 M C 2.070 178.409 176.300 0.065 0.000 1.063 75 M CA 1.206 56.620 55.300 0.190 0.000 1.119 75 M CB -0.012 32.708 32.600 0.200 0.000 1.377 75 M HN 0.058 nan 8.290 nan 0.000 0.415 76 S N 0.326 116.069 115.700 0.071 0.000 2.368 76 S HA -0.138 4.332 4.470 0.000 0.000 0.224 76 S C 1.788 176.402 174.600 0.024 0.000 1.029 76 S CA 1.387 59.602 58.200 0.026 0.000 0.988 76 S CB -0.127 63.101 63.200 0.046 0.000 0.838 76 S HN 0.512 nan 8.310 nan 0.000 0.462 77 K N 0.365 120.808 120.400 0.072 0.000 2.063 77 K HA -0.064 4.256 4.320 0.000 0.000 0.208 77 K C 2.256 178.923 176.600 0.111 0.000 1.048 77 K CA 1.751 58.092 56.287 0.090 0.000 0.928 77 K CB -0.256 32.317 32.500 0.122 0.000 0.713 77 K HN 0.450 nan 8.250 nan 0.000 0.442 78 M N 0.509 120.202 119.600 0.156 0.000 2.132 78 M HA -0.135 4.345 4.480 0.000 0.000 0.263 78 M C 2.093 178.359 176.300 -0.057 0.000 1.065 78 M CA 1.439 56.841 55.300 0.171 0.000 1.122 78 M CB -0.274 32.560 32.600 0.391 0.000 1.365 78 M HN 0.125 nan 8.290 nan 0.000 0.411 79 L N -0.055 121.107 121.223 -0.101 0.000 2.291 79 L HA -0.153 4.187 4.340 0.000 0.000 0.214 79 L C 2.461 179.124 176.870 -0.346 0.000 1.120 79 L CA 0.872 55.532 54.840 -0.301 0.000 0.799 79 L CB -0.587 41.291 42.059 -0.301 0.000 0.925 79 L HN 0.329 nan 8.230 nan 0.000 0.446 80 K N -0.013 120.279 120.400 -0.180 0.000 2.209 80 K HA -0.158 4.162 4.320 0.000 0.000 0.204 80 K C 1.779 178.290 176.600 -0.149 0.000 1.048 80 K CA 1.145 57.351 56.287 -0.135 0.000 0.940 80 K CB -0.047 32.425 32.500 -0.047 0.000 0.729 80 K HN 0.370 nan 8.250 nan 0.000 0.451 81 C N 0.918 120.118 119.300 -0.166 0.000 2.576 81 C HA 0.316 4.776 4.460 0.000 0.000 0.267 81 C C 1.015 175.871 174.990 -0.223 0.000 1.364 81 C CA -0.576 58.380 59.018 -0.104 0.000 1.723 81 C CB -1.173 26.572 27.740 0.008 0.000 1.778 81 C HN 0.399 nan 8.230 nan 0.000 0.572 82 A N 0.686 123.161 122.820 -0.576 0.000 2.303 82 A HA 0.623 4.943 4.320 0.000 0.000 0.317 82 A C 0.556 177.900 177.584 -0.400 0.000 1.149 82 A CA 0.112 51.666 52.037 -0.805 0.000 0.822 82 A CB 0.219 18.220 19.000 -1.666 0.000 1.131 82 A HN 0.452 nan 8.150 nan 0.000 0.493 83 G N 0.257 108.903 108.800 -0.257 0.000 2.444 83 G HA2 0.299 4.259 3.960 0.000 0.000 0.268 83 G HA3 0.299 4.259 3.960 0.000 0.000 0.268 83 G C 0.393 175.188 174.900 -0.175 0.000 1.203 83 G CA -0.349 44.657 45.100 -0.158 0.000 0.835 83 G HN 0.881 nan 8.290 nan 0.000 0.543 84 N N 0.506 119.124 118.700 -0.135 0.000 2.348 84 N HA -0.126 4.614 4.740 0.000 0.000 0.185 84 N C 0.815 176.262 175.510 -0.106 0.000 1.019 84 N CA 0.934 53.909 53.050 -0.124 0.000 0.880 84 N CB 0.244 38.676 38.487 -0.092 0.000 0.965 84 N HN 0.455 nan 8.380 nan 0.000 0.437 85 D N 0.230 120.578 120.400 -0.086 0.000 2.350 85 D HA 0.025 4.665 4.640 0.000 0.000 0.213 85 D C -0.292 175.971 176.300 -0.062 0.000 1.031 85 D CA 0.378 54.340 54.000 -0.065 0.000 0.861 85 D CB 0.030 40.803 40.800 -0.044 0.000 0.926 85 D HN 0.171 nan 8.370 nan 0.000 0.520 86 D N 0.676 121.026 120.400 -0.084 0.000 2.399 86 D HA 0.085 4.725 4.640 0.000 0.000 0.241 86 D C 0.345 176.615 176.300 -0.050 0.000 1.133 86 D CA -0.063 53.900 54.000 -0.061 0.000 0.890 86 D CB 1.109 41.856 40.800 -0.089 0.000 1.201 86 D HN -0.074 nan 8.370 nan 0.000 0.432 87 I N 2.445 123.016 120.570 0.002 0.000 2.352 87 I HA 0.149 4.319 4.170 0.000 0.000 0.290 87 I C 0.322 176.481 176.117 0.069 0.000 1.036 87 I CA 0.004 61.315 61.300 0.019 0.000 1.336 87 I CB 0.421 38.441 38.000 0.033 0.000 1.407 87 I HN 0.113 nan 8.210 nan 0.000 0.497 88 I N 5.983 126.586 120.570 0.056 0.000 2.377 88 I HA 0.358 4.528 4.170 0.000 0.000 0.293 88 I C -0.178 176.022 176.117 0.139 0.000 0.987 88 I CA -0.313 61.071 61.300 0.140 0.000 1.185 88 I CB 1.388 39.416 38.000 0.046 0.000 1.341 88 I HN 0.465 nan 8.210 nan 0.000 0.455 89 T N 6.916 121.576 114.554 0.176 0.000 2.812 89 T HA 0.563 4.913 4.350 0.000 0.000 0.282 89 T C -0.202 174.591 174.700 0.155 0.000 0.990 89 T CA -0.378 61.803 62.100 0.134 0.000 0.960 89 T CB 1.432 70.357 68.868 0.096 0.000 0.948 89 T HN 0.266 nan 8.240 nan 0.000 0.438 90 I N 3.527 124.160 120.570 0.105 0.000 2.312 90 I HA 0.411 4.581 4.170 0.000 0.000 0.290 90 I C 0.237 176.349 176.117 -0.009 0.000 1.008 90 I CA -0.645 60.720 61.300 0.108 0.000 1.226 90 I CB 1.030 39.050 38.000 0.034 0.000 1.371 90 I HN 0.299 nan 8.210 nan 0.000 0.468 91 K N 5.184 125.554 120.400 -0.050 0.000 2.259 91 K HA 0.915 5.235 4.320 0.000 0.000 0.249 91 K C -1.028 175.511 176.600 -0.101 0.000 0.942 91 K CA -0.831 55.413 56.287 -0.072 0.000 0.816 91 K CB 2.740 35.201 32.500 -0.065 0.000 1.155 91 K HN 0.705 nan 8.250 nan 0.000 0.428 92 A N 2.311 125.085 122.820 -0.076 0.000 2.547 92 A HA 0.301 4.621 4.320 0.000 0.000 0.298 92 A C -1.733 175.822 177.584 -0.048 0.000 1.062 92 A CA -0.967 51.029 52.037 -0.068 0.000 0.748 92 A CB 0.955 19.924 19.000 -0.052 0.000 1.288 92 A HN 0.624 nan 8.150 nan 0.000 0.396 93 D N 1.079 121.453 120.400 -0.044 0.000 2.312 93 D HA 0.308 4.948 4.640 0.000 0.000 0.248 93 D C 0.235 176.521 176.300 -0.023 0.000 1.086 93 D CA -0.280 53.701 54.000 -0.032 0.000 0.948 93 D CB 1.078 41.859 40.800 -0.031 0.000 1.162 93 D HN 0.483 nan 8.370 nan 0.000 0.446 94 D N 0.880 121.269 120.400 -0.018 0.000 2.097 94 D HA -0.073 4.567 4.640 0.000 0.000 0.197 94 D C 1.825 178.120 176.300 -0.009 0.000 0.984 94 D CA 0.986 54.979 54.000 -0.011 0.000 0.826 94 D CB -0.135 40.659 40.800 -0.010 0.000 0.973 94 D HN 0.557 nan 8.370 nan 0.000 0.460 95 G N 0.162 108.955 108.800 -0.011 0.000 2.985 95 G HA2 -0.015 3.945 3.960 0.000 0.000 0.209 95 G HA3 -0.015 3.945 3.960 0.000 0.000 0.209 95 G C 0.801 175.693 174.900 -0.012 0.000 1.165 95 G CA -0.036 45.058 45.100 -0.010 0.000 0.776 95 G HN 0.187 nan 8.290 nan 0.000 0.541 96 S N 0.395 116.085 115.700 -0.017 0.000 2.608 96 S HA 0.232 4.702 4.470 0.000 0.000 0.261 96 S C 1.063 175.652 174.600 -0.018 0.000 1.314 96 S CA 0.139 58.326 58.200 -0.022 0.000 0.992 96 S CB 0.897 64.077 63.200 -0.033 0.000 0.935 96 S HN 0.401 nan 8.310 nan 0.000 0.564 97 D N 0.085 120.473 120.400 -0.021 0.000 2.431 97 D HA 0.114 4.754 4.640 0.000 0.000 0.213 97 D C 0.205 176.492 176.300 -0.022 0.000 1.130 97 D CA -0.088 53.904 54.000 -0.014 0.000 0.834 97 D CB -0.180 40.614 40.800 -0.009 0.000 0.985 97 D HN 0.487 nan 8.370 nan 0.000 0.504 98 T N -2.508 112.020 114.554 -0.043 0.000 2.906 98 T HA 0.595 4.945 4.350 0.000 0.000 0.295 98 T C -0.765 173.865 174.700 -0.116 0.000 1.075 98 T CA -0.955 61.102 62.100 -0.071 0.000 1.005 98 T CB 2.490 71.313 68.868 -0.076 0.000 1.136 98 T HN -0.077 nan 8.240 nan 0.000 0.498 99 V N 1.191 120.987 119.914 -0.198 0.000 2.588 99 V HA 0.661 4.781 4.120 0.000 0.000 0.304 99 V C -0.667 175.101 176.094 -0.544 0.000 1.042 99 V CA -0.273 61.828 62.300 -0.332 0.000 0.877 99 V CB 2.044 33.657 31.823 -0.351 0.000 0.996 99 V HN 1.192 nan 8.190 nan 0.000 0.425 100 T N 7.813 122.096 114.554 -0.451 0.000 2.795 100 T HA 0.584 4.934 4.350 0.000 0.000 0.282 100 T C -0.735 173.720 174.700 -0.407 0.000 0.980 100 T CA 0.190 62.055 62.100 -0.391 0.000 1.012 100 T CB 0.527 69.282 68.868 -0.188 0.000 0.936 100 T HN 0.454 nan 8.240 nan 0.000 0.457 101 F N 3.457 123.353 119.950 -0.091 0.000 2.449 101 F HA 0.495 5.022 4.527 0.000 0.000 0.342 101 F C 0.323 175.897 175.800 -0.376 0.000 1.127 101 F CA -1.283 56.615 58.000 -0.171 0.000 0.975 101 F CB 1.335 40.237 39.000 -0.164 0.000 1.146 101 F HN 0.109 nan 8.300 nan 0.000 0.444 102 M N 4.431 124.006 119.600 -0.041 0.000 2.268 102 M HA 0.414 4.894 4.480 0.000 0.000 0.344 102 M C -1.223 175.124 176.300 0.078 0.000 1.106 102 M CA -0.644 54.605 55.300 -0.085 0.000 1.010 102 M CB 1.222 33.831 32.600 0.016 0.000 1.649 102 M HN 0.305 nan 8.290 nan 0.000 0.443 103 F N 1.313 121.298 119.950 0.060 0.000 2.460 103 F HA 0.505 5.032 4.527 0.000 0.000 0.341 103 F C 0.253 176.064 175.800 0.018 0.000 1.130 103 F CA -1.296 56.706 58.000 0.003 0.000 0.962 103 F CB 1.043 40.013 39.000 -0.051 0.000 1.171 103 F HN 0.538 nan 8.300 nan 0.000 0.436 104 E N 1.670 121.982 120.200 0.187 0.000 2.210 104 E HA 0.520 4.870 4.350 0.000 0.000 0.266 104 E C -0.642 175.998 176.600 0.068 0.000 0.883 104 E CA -0.611 55.853 56.400 0.106 0.000 0.761 104 E CB 1.520 31.264 29.700 0.073 0.000 1.156 104 E HN 0.598 nan 8.360 nan 0.000 0.412 105 S N 3.441 119.173 115.700 0.053 0.000 2.585 105 S HA 0.187 4.657 4.470 0.000 0.000 0.273 105 S C -1.847 172.764 174.600 0.018 0.000 1.339 105 S CA -0.956 57.261 58.200 0.027 0.000 1.028 105 S CB 1.148 64.363 63.200 0.026 0.000 0.906 105 S HN 0.433 nan 8.310 nan 0.000 0.528 106 P HA -0.122 nan 4.420 nan 0.000 0.216 106 P C 1.633 178.936 177.300 0.006 0.000 1.153 106 P CA 1.872 64.974 63.100 0.003 0.000 0.858 106 P CB -0.378 31.320 31.700 -0.004 0.000 0.789 107 T N -4.586 109.972 114.554 0.007 0.000 3.072 107 T HA -0.079 4.271 4.350 0.000 0.000 0.266 107 T C 1.097 175.803 174.700 0.010 0.000 1.127 107 T CA 0.611 62.715 62.100 0.007 0.000 1.107 107 T CB -0.840 68.032 68.868 0.006 0.000 0.910 107 T HN 0.194 nan 8.240 nan 0.000 0.513 108 Q N 0.202 120.011 119.800 0.015 0.000 2.342 108 Q HA -0.202 4.138 4.340 0.000 0.000 0.196 108 Q C 0.435 176.447 176.000 0.020 0.000 0.629 108 Q CA 1.061 56.875 55.803 0.018 0.000 1.365 108 Q CB -1.907 26.838 28.738 0.012 0.000 1.406 108 Q HN 0.823 nan 8.270 nan 0.000 0.840 109 D N 1.156 121.568 120.400 0.019 0.000 2.371 109 D HA -0.012 4.628 4.640 0.000 0.000 0.221 109 D C 0.433 176.750 176.300 0.028 0.000 0.986 109 D CA 1.294 55.306 54.000 0.020 0.000 0.899 109 D CB 0.192 41.002 40.800 0.016 0.000 0.902 109 D HN 0.314 nan 8.370 nan 0.000 0.530 110 K N 0.421 120.843 120.400 0.037 0.000 2.541 110 K HA 0.511 4.831 4.320 0.000 0.000 0.250 110 K C -1.712 174.930 176.600 0.069 0.000 0.950 110 K CA -0.662 55.657 56.287 0.053 0.000 0.805 110 K CB 1.179 33.713 32.500 0.057 0.000 1.166 110 K HN 0.009 nan 8.250 nan 0.000 0.430 111 I N 3.325 123.938 120.570 0.071 0.000 2.447 111 I HA 0.630 4.800 4.170 0.000 0.000 0.287 111 I C -0.816 175.357 176.117 0.093 0.000 1.023 111 I CA -1.112 60.235 61.300 0.077 0.000 1.083 111 I CB 2.153 40.181 38.000 0.046 0.000 1.245 111 I HN 0.878 nan 8.210 nan 0.000 0.434 112 A N 4.675 127.571 122.820 0.127 0.000 2.350 112 A HA 0.631 4.951 4.320 0.000 0.000 0.324 112 A C -1.196 176.418 177.584 0.051 0.000 1.118 112 A CA -0.485 51.646 52.037 0.157 0.000 0.783 112 A CB 1.429 20.636 19.000 0.345 0.000 1.236 112 A HN 0.667 nan 8.150 nan 0.000 0.457 113 D N 1.853 122.288 120.400 0.058 0.000 2.471 113 D HA 0.493 5.133 4.640 0.000 0.000 0.245 113 D C -1.799 174.499 176.300 -0.003 0.000 1.116 113 D CA -0.024 53.968 54.000 -0.013 0.000 0.853 113 D CB 0.574 41.343 40.800 -0.050 0.000 1.123 113 D HN 0.198 nan 8.370 nan 0.000 0.540 114 F N 2.576 122.369 119.950 -0.261 0.000 2.375 114 F HA 0.260 4.787 4.527 0.000 0.000 0.361 114 F C 0.717 176.433 175.800 -0.140 0.000 1.117 114 F CA -0.705 57.206 58.000 -0.148 0.000 1.037 114 F CB 1.420 40.358 39.000 -0.103 0.000 1.192 114 F HN 0.066 nan 8.300 nan 0.000 0.452 115 E N 5.317 125.492 120.200 -0.043 0.000 2.081 115 E HA 0.266 4.616 4.350 0.000 0.000 0.276 115 E C -0.528 176.041 176.600 -0.052 0.000 0.950 115 E CA -0.267 56.074 56.400 -0.098 0.000 0.776 115 E CB 2.188 31.827 29.700 -0.101 0.000 1.094 115 E HN 0.613 nan 8.360 nan 0.000 0.402 116 M N 2.572 122.119 119.600 -0.089 0.000 2.436 116 M HA 0.258 4.738 4.480 0.000 0.000 0.331 116 M C -0.519 175.764 176.300 -0.027 0.000 1.135 116 M CA -0.694 54.606 55.300 -0.001 0.000 0.987 116 M CB 1.371 34.028 32.600 0.095 0.000 1.687 116 M HN 0.124 nan 8.290 nan 0.000 0.445 117 K N 4.374 124.782 120.400 0.013 0.000 2.339 117 K HA 0.362 4.682 4.320 0.000 0.000 0.286 117 K C -0.566 176.054 176.600 0.033 0.000 1.050 117 K CA -0.241 56.052 56.287 0.010 0.000 0.956 117 K CB 0.697 33.208 32.500 0.018 0.000 0.990 117 K HN 0.640 nan 8.250 nan 0.000 0.475 118 L N 3.256 124.493 121.223 0.023 0.000 2.470 118 L HA 0.374 4.714 4.340 0.000 0.000 0.243 118 L C 0.519 177.421 176.870 0.053 0.000 1.227 118 L CA -0.346 54.523 54.840 0.049 0.000 0.824 118 L CB 0.212 42.293 42.059 0.037 0.000 1.175 118 L HN 0.694 nan 8.230 nan 0.000 0.503 119 M N -1.687 117.951 119.600 0.064 0.000 2.664 119 M HA 0.480 4.960 4.480 0.000 0.000 0.279 119 M C -1.608 174.721 176.300 0.048 0.000 1.275 119 M CA -0.833 54.500 55.300 0.055 0.000 0.829 119 M CB 2.277 34.916 32.600 0.064 0.000 1.727 119 M HN 0.250 nan 8.290 nan 0.000 0.459 120 D N 1.749 122.171 120.400 0.038 0.000 2.280 120 D HA 0.625 5.265 4.640 0.000 0.000 0.236 120 D C -1.515 174.802 176.300 0.028 0.000 1.082 120 D CA -0.175 53.842 54.000 0.028 0.000 0.834 120 D CB 1.356 42.167 40.800 0.020 0.000 1.100 120 D HN 0.596 nan 8.370 nan 0.000 0.486 121 I N 2.468 123.052 120.570 0.023 0.000 2.466 121 I HA 0.151 4.321 4.170 0.000 0.000 0.289 121 I C -0.146 175.970 176.117 -0.002 0.000 1.026 121 I CA -0.740 60.572 61.300 0.019 0.000 1.078 121 I CB 2.283 40.299 38.000 0.027 0.000 1.249 121 I HN 0.086 nan 8.210 nan 0.000 0.429 122 D N 5.561 125.963 120.400 0.002 0.000 2.494 122 D HA 0.125 4.765 4.640 0.000 0.000 0.217 122 D C 0.023 176.314 176.300 -0.014 0.000 1.153 122 D CA 0.058 54.051 54.000 -0.011 0.000 0.954 122 D CB 1.033 41.836 40.800 0.004 0.000 1.034 122 D HN 0.557 nan 8.370 nan 0.000 0.518 123 S N 1.319 116.985 115.700 -0.057 0.000 2.545 123 S HA 0.152 4.622 4.470 0.000 0.000 0.275 123 S C 0.284 174.848 174.600 -0.060 0.000 1.299 123 S CA -0.709 57.460 58.200 -0.051 0.000 1.048 123 S CB 2.317 65.465 63.200 -0.086 0.000 0.938 123 S HN 0.332 nan 8.310 nan 0.000 0.496 124 E N 2.230 122.441 120.200 0.019 0.000 2.136 124 E HA 0.113 4.463 4.350 0.000 0.000 0.246 124 E C -0.588 176.062 176.600 0.083 0.000 1.017 124 E CA -0.383 56.027 56.400 0.017 0.000 0.883 124 E CB 0.047 29.746 29.700 -0.001 0.000 1.199 124 E HN 0.761 nan 8.360 nan 0.000 0.447 125 H N 3.446 122.479 119.070 -0.063 0.000 2.803 125 H HA 0.161 4.717 4.556 0.000 0.000 0.330 125 H C 0.121 175.402 175.328 -0.078 0.000 1.057 125 H CA -0.266 55.738 56.048 -0.073 0.000 1.458 125 H CB 0.956 30.683 29.762 -0.058 0.000 1.470 125 H HN 0.301 nan 8.280 nan 0.000 0.560 126 L N 2.045 123.258 121.223 -0.018 0.000 2.343 126 L HA 0.329 4.669 4.340 0.000 0.000 0.275 126 L C 1.009 177.832 176.870 -0.079 0.000 1.056 126 L CA -0.855 53.945 54.840 -0.067 0.000 0.804 126 L CB 1.390 43.371 42.059 -0.129 0.000 1.203 126 L HN 0.684 nan 8.230 nan 0.000 0.440 127 G N 2.984 111.746 108.800 -0.064 0.000 2.338 127 G HA2 0.526 4.487 3.960 0.000 0.000 0.295 127 G HA3 0.526 4.487 3.960 0.000 0.000 0.295 127 G C -0.453 174.395 174.900 -0.088 0.000 1.132 127 G CA -0.318 44.748 45.100 -0.057 0.000 0.922 127 G HN 0.438 nan 8.290 nan 0.000 0.427 128 I N 3.942 124.454 120.570 -0.096 0.000 2.354 128 I HA 0.209 4.379 4.170 0.000 0.000 0.286 128 I C -1.914 174.178 176.117 -0.042 0.000 1.007 128 I CA -1.687 59.547 61.300 -0.110 0.000 1.167 128 I CB 1.962 39.846 38.000 -0.193 0.000 1.320 128 I HN 0.312 nan 8.210 nan 0.000 0.458 129 P HA 0.141 nan 4.420 nan 0.000 0.275 129 P C -0.748 176.552 177.300 0.000 0.000 1.227 129 P CA -0.341 62.746 63.100 -0.022 0.000 0.781 129 P CB 0.543 32.218 31.700 -0.041 0.000 0.906 130 D N 1.442 121.844 120.400 0.005 0.000 2.551 130 D HA 0.333 4.973 4.640 0.000 0.000 0.223 130 D C 0.274 176.567 176.300 -0.012 0.000 1.144 130 D CA 0.023 54.037 54.000 0.023 0.000 1.025 130 D CB -0.358 40.454 40.800 0.020 0.000 1.085 130 D HN 0.421 nan 8.370 nan 0.000 0.506 131 A N 2.772 125.553 122.820 -0.066 0.000 2.346 131 A HA 0.310 4.630 4.320 0.000 0.000 0.255 131 A C 0.370 177.832 177.584 -0.204 0.000 1.113 131 A CA -0.367 51.534 52.037 -0.227 0.000 0.798 131 A CB 0.417 19.110 19.000 -0.512 0.000 1.073 131 A HN 0.531 nan 8.150 nan 0.000 0.502 132 E N -0.238 119.814 120.200 -0.247 0.000 2.437 132 E HA 0.441 4.791 4.350 0.000 0.000 0.238 132 E C -1.569 174.958 176.600 -0.122 0.000 0.969 132 E CA -0.322 56.031 56.400 -0.079 0.000 0.759 132 E CB 0.253 29.946 29.700 -0.012 0.000 1.283 132 E HN 0.531 nan 8.360 nan 0.000 0.416 133 Y N 0.989 121.274 120.300 -0.025 0.000 2.550 133 Y HA -0.023 4.527 4.550 0.000 0.000 0.343 133 Y C 1.450 177.384 175.900 0.056 0.000 1.245 133 Y CA 0.732 58.787 58.100 -0.074 0.000 1.462 133 Y CB 0.445 38.855 38.460 -0.083 0.000 1.340 133 Y HN 0.620 nan 8.280 nan 0.000 0.604 134 H N -0.868 118.277 119.070 0.126 0.000 2.502 134 H HA 0.147 4.703 4.556 0.000 0.000 0.283 134 H C -0.072 175.293 175.328 0.061 0.000 1.015 134 H CA 0.531 56.618 56.048 0.065 0.000 1.298 134 H CB 0.435 30.222 29.762 0.043 0.000 1.411 134 H HN 0.323 nan 8.280 nan 0.000 0.556 135 S N 0.595 116.402 115.700 0.178 0.000 2.575 135 S HA 0.436 4.906 4.470 0.000 0.000 0.278 135 S C -0.884 173.734 174.600 0.031 0.000 1.139 135 S CA -0.690 57.561 58.200 0.086 0.000 0.954 135 S CB 1.993 65.230 63.200 0.062 0.000 1.054 135 S HN 0.111 nan 8.310 nan 0.000 0.483 136 I N 2.645 123.213 120.570 -0.003 0.000 2.466 136 I HA 0.485 4.655 4.170 0.000 0.000 0.289 136 I C -1.038 175.040 176.117 -0.065 0.000 1.026 136 I CA -0.872 60.392 61.300 -0.061 0.000 1.078 136 I CB 1.971 39.938 38.000 -0.055 0.000 1.249 136 I HN 0.250 nan 8.210 nan 0.000 0.429 137 V N 6.630 126.485 119.914 -0.099 0.000 2.378 137 V HA 0.454 4.574 4.120 0.000 0.000 0.288 137 V C -0.110 175.913 176.094 -0.118 0.000 1.016 137 V CA -0.601 61.654 62.300 -0.075 0.000 0.840 137 V CB 1.791 33.592 31.823 -0.036 0.000 0.994 137 V HN 0.661 nan 8.190 nan 0.000 0.431 138 R N 6.547 126.995 120.500 -0.088 0.000 2.387 138 R HA 0.867 5.207 4.340 0.000 0.000 0.314 138 R C -0.591 175.670 176.300 -0.065 0.000 0.958 138 R CA -0.380 55.657 56.100 -0.104 0.000 0.846 138 R CB 1.251 31.500 30.300 -0.084 0.000 1.147 138 R HN 0.892 nan 8.270 nan 0.000 0.447 139 M N 1.798 121.351 119.600 -0.078 0.000 2.813 139 M HA 0.595 5.075 4.480 0.000 0.000 0.270 139 M C -2.793 173.495 176.300 -0.020 0.000 1.267 139 M CA -2.573 52.710 55.300 -0.028 0.000 0.822 139 M CB 2.341 34.943 32.600 0.004 0.000 1.671 139 M HN 0.216 nan 8.290 nan 0.000 0.468 140 P HA 0.146 nan 4.420 nan 0.000 0.271 140 P C 0.422 177.768 177.300 0.076 0.000 1.220 140 P CA 0.022 63.144 63.100 0.035 0.000 0.768 140 P CB 0.939 32.660 31.700 0.035 0.000 0.848 141 S N 2.325 118.090 115.700 0.108 0.000 2.400 141 S HA -0.158 4.312 4.470 0.000 0.000 0.232 141 S C 2.156 176.884 174.600 0.213 0.000 1.025 141 S CA 1.427 59.761 58.200 0.223 0.000 0.993 141 S CB -1.570 61.826 63.200 0.327 0.000 0.808 141 S HN 0.527 nan 8.310 nan 0.000 0.478 142 G N 1.620 110.493 108.800 0.121 0.000 2.402 142 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 142 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 142 G C 1.402 176.331 174.900 0.047 0.000 1.162 142 G CA 0.973 46.116 45.100 0.071 0.000 0.777 142 G HN 0.583 nan 8.290 nan 0.000 0.539 143 E N 0.136 120.366 120.200 0.051 0.000 2.077 143 E HA -0.130 4.220 4.350 0.000 0.000 0.193 143 E C 1.992 178.597 176.600 0.008 0.000 0.989 143 E CA 0.762 57.173 56.400 0.017 0.000 0.800 143 E CB -0.558 29.155 29.700 0.021 0.000 0.746 143 E HN 0.311 nan 8.360 nan 0.000 0.452 144 F N 0.460 120.352 119.950 -0.096 0.000 2.134 144 F HA -0.116 4.411 4.527 0.000 0.000 0.299 144 F C 2.524 178.259 175.800 -0.109 0.000 1.097 144 F CA 1.693 59.606 58.000 -0.145 0.000 1.264 144 F CB -0.986 37.976 39.000 -0.064 0.000 1.001 144 F HN 0.082 nan 8.300 nan 0.000 0.479 145 S N 0.054 115.707 115.700 -0.078 0.000 2.359 145 S HA -0.215 4.255 4.470 0.000 0.000 0.224 145 S C 2.268 176.741 174.600 -0.211 0.000 1.035 145 S CA 1.587 59.684 58.200 -0.171 0.000 1.018 145 S CB -0.268 62.918 63.200 -0.024 0.000 0.876 145 S HN 0.465 nan 8.310 nan 0.000 0.448 146 R N 0.289 120.703 120.500 -0.144 0.000 2.073 146 R HA 0.036 4.376 4.340 0.000 0.000 0.234 146 R C 2.353 178.544 176.300 -0.182 0.000 1.134 146 R CA 1.784 57.805 56.100 -0.132 0.000 0.952 146 R CB -0.522 29.727 30.300 -0.086 0.000 0.850 146 R HN 0.447 nan 8.270 nan 0.000 0.433 147 I N 0.242 120.666 120.570 -0.242 0.000 2.151 147 I HA -0.423 3.747 4.170 0.000 0.000 0.243 147 I C 2.379 178.310 176.117 -0.310 0.000 1.080 147 I CA 1.268 62.387 61.300 -0.301 0.000 1.339 147 I CB -0.356 37.348 38.000 -0.493 0.000 1.039 147 I HN 0.335 nan 8.210 nan 0.000 0.409 148 C N 0.346 119.388 119.300 -0.430 0.000 2.446 148 C HA -0.165 4.295 4.460 0.000 0.000 0.277 148 C C 2.858 177.714 174.990 -0.223 0.000 1.275 148 C CA 0.836 59.635 59.018 -0.365 0.000 1.727 148 C CB -0.912 26.500 27.740 -0.548 0.000 2.010 148 C HN 0.461 nan 8.230 nan 0.000 0.486 149 K N 0.788 121.064 120.400 -0.207 0.000 2.057 149 K HA -0.180 4.140 4.320 0.000 0.000 0.207 149 K C 1.432 177.969 176.600 -0.105 0.000 1.049 149 K CA 1.908 58.111 56.287 -0.140 0.000 0.931 149 K CB -0.231 32.194 32.500 -0.123 0.000 0.714 149 K HN 0.385 nan 8.250 nan 0.000 0.440 150 D N 0.950 121.286 120.400 -0.107 0.000 2.097 150 D HA -0.139 4.501 4.640 0.000 0.000 0.197 150 D C 2.012 178.277 176.300 -0.057 0.000 0.984 150 D CA 1.035 54.990 54.000 -0.075 0.000 0.826 150 D CB -0.165 40.590 40.800 -0.074 0.000 0.973 150 D HN 0.222 nan 8.370 nan 0.000 0.460 151 L N 0.986 122.172 121.223 -0.063 0.000 2.093 151 L HA -0.124 4.216 4.340 0.000 0.000 0.208 151 L C 2.375 179.229 176.870 -0.027 0.000 1.085 151 L CA 1.251 56.075 54.840 -0.028 0.000 0.755 151 L CB -0.607 41.449 42.059 -0.005 0.000 0.904 151 L HN 0.063 nan 8.230 nan 0.000 0.435 152 S N -0.919 114.751 115.700 -0.049 0.000 2.500 152 S HA -0.120 4.350 4.470 0.000 0.000 0.239 152 S C 1.899 176.477 174.600 -0.037 0.000 0.989 152 S CA 0.926 59.099 58.200 -0.044 0.000 0.951 152 S CB -0.434 62.725 63.200 -0.068 0.000 0.759 152 S HN 0.533 nan 8.310 nan 0.000 0.523 153 S N 0.275 115.953 115.700 -0.036 0.000 2.548 153 S HA 0.279 4.749 4.470 0.000 0.000 0.215 153 S C 1.390 175.979 174.600 -0.019 0.000 0.976 153 S CA -0.224 57.958 58.200 -0.030 0.000 0.908 153 S CB -0.285 62.896 63.200 -0.033 0.000 0.781 153 S HN 0.450 nan 8.310 nan 0.000 0.519 154 I N 0.896 121.458 120.570 -0.014 0.000 3.300 154 I HA 0.408 4.578 4.170 0.000 0.000 0.279 154 I C 1.365 177.482 176.117 -0.000 0.000 1.172 154 I CA 0.812 62.109 61.300 -0.005 0.000 1.431 154 I CB -0.749 37.252 38.000 0.001 0.000 1.240 154 I HN 0.477 nan 8.210 nan 0.000 0.453 155 G N -0.055 108.746 108.800 0.002 0.000 2.749 155 G HA2 0.367 4.327 3.960 0.000 0.000 0.300 155 G HA3 0.367 4.327 3.960 0.000 0.000 0.300 155 G C -0.709 174.197 174.900 0.009 0.000 1.352 155 G CA -0.156 44.949 45.100 0.008 0.000 0.789 155 G HN -0.068 nan 8.290 nan 0.000 0.509 156 D N -0.561 119.850 120.400 0.017 0.000 2.388 156 D HA 0.169 4.809 4.640 0.000 0.000 0.208 156 D C 0.542 176.870 176.300 0.046 0.000 1.035 156 D CA 0.979 54.994 54.000 0.025 0.000 0.875 156 D CB 0.757 41.574 40.800 0.027 0.000 0.984 156 D HN 0.234 nan 8.370 nan 0.000 0.508 157 T N 0.743 115.325 114.554 0.046 0.000 2.807 157 T HA 0.431 4.781 4.350 0.000 0.000 0.279 157 T C -0.587 174.159 174.700 0.076 0.000 0.993 157 T CA -0.538 61.599 62.100 0.062 0.000 0.970 157 T CB 2.919 71.808 68.868 0.035 0.000 0.950 157 T HN -0.249 nan 8.240 nan 0.000 0.441 158 V N 4.448 124.436 119.914 0.123 0.000 2.459 158 V HA 0.602 4.722 4.120 0.000 0.000 0.295 158 V C -0.707 175.476 176.094 0.149 0.000 1.029 158 V CA -0.542 61.854 62.300 0.160 0.000 0.874 158 V CB 1.431 33.398 31.823 0.240 0.000 0.985 158 V HN 0.721 nan 8.190 nan 0.000 0.438 159 V N 8.602 128.574 119.914 0.096 0.000 2.348 159 V HA 0.442 4.562 4.120 0.000 0.000 0.270 159 V C 0.161 176.269 176.094 0.023 0.000 1.037 159 V CA -0.270 62.049 62.300 0.031 0.000 0.872 159 V CB 1.078 32.901 31.823 -0.001 0.000 1.002 159 V HN 0.701 nan 8.190 nan 0.000 0.464 160 I N 5.337 125.926 120.570 0.031 0.000 2.304 160 I HA 0.428 4.598 4.170 0.000 0.000 0.291 160 I C 0.329 176.382 176.117 -0.105 0.000 1.018 160 I CA 0.133 61.358 61.300 -0.127 0.000 1.260 160 I CB 1.421 39.402 38.000 -0.030 0.000 1.390 160 I HN 0.694 nan 8.210 nan 0.000 0.475 161 S N 5.684 121.288 115.700 -0.161 0.000 2.521 161 S HA 0.759 5.229 4.470 0.000 0.000 0.295 161 S C -0.788 173.753 174.600 -0.099 0.000 1.098 161 S CA -0.724 57.422 58.200 -0.089 0.000 0.999 161 S CB 2.110 65.278 63.200 -0.054 0.000 1.034 161 S HN 0.249 nan 8.310 nan 0.000 0.483 162 V N 3.136 123.019 119.914 -0.052 0.000 2.409 162 V HA 0.737 4.857 4.120 0.000 0.000 0.291 162 V C 0.456 176.543 176.094 -0.011 0.000 1.020 162 V CA -0.268 62.009 62.300 -0.037 0.000 0.848 162 V CB 0.927 32.736 31.823 -0.023 0.000 0.990 162 V HN 1.193 nan 8.190 nan 0.000 0.430 163 T N 0.863 115.411 114.554 -0.010 0.000 2.773 163 T HA 0.431 4.781 4.350 0.000 0.000 0.278 163 T C 0.801 175.502 174.700 0.000 0.000 1.011 163 T CA -0.384 61.714 62.100 -0.003 0.000 1.014 163 T CB 1.773 70.639 68.868 -0.004 0.000 1.293 163 T HN 0.632 nan 8.240 nan 0.000 0.554 164 K N -0.134 120.267 120.400 0.001 0.000 2.439 164 K HA 0.029 4.349 4.320 0.000 0.000 0.197 164 K C 1.037 177.640 176.600 0.005 0.000 1.041 164 K CA 0.833 57.121 56.287 0.003 0.000 0.970 164 K CB 0.008 32.508 32.500 0.001 0.000 0.773 164 K HN 0.413 nan 8.250 nan 0.000 0.479 165 E N 0.983 121.187 120.200 0.006 0.000 2.478 165 E HA 0.112 4.462 4.350 0.000 0.000 0.194 165 E C 0.928 177.537 176.600 0.014 0.000 1.045 165 E CA 0.764 57.169 56.400 0.010 0.000 0.868 165 E CB 0.689 30.394 29.700 0.009 0.000 0.885 165 E HN 0.562 nan 8.360 nan 0.000 0.505 166 G N 0.135 108.942 108.800 0.011 0.000 2.306 166 G HA2 -0.145 3.815 3.960 0.000 0.000 0.262 166 G HA3 -0.145 3.815 3.960 0.000 0.000 0.262 166 G C -1.375 173.528 174.900 0.005 0.000 1.263 166 G CA -0.336 44.774 45.100 0.018 0.000 1.088 166 G HN 0.143 nan 8.290 nan 0.000 0.489 167 V N 0.765 120.689 119.914 0.017 0.000 2.417 167 V HA 0.814 4.934 4.120 0.000 0.000 0.291 167 V C -0.018 176.052 176.094 -0.040 0.000 1.024 167 V CA -0.184 62.090 62.300 -0.045 0.000 0.861 167 V CB 1.272 33.068 31.823 -0.044 0.000 0.985 167 V HN 1.014 nan 8.190 nan 0.000 0.436 168 K N 5.601 125.916 120.400 -0.142 0.000 2.270 168 K HA 0.595 4.915 4.320 0.000 0.000 0.255 168 K C -1.742 174.728 176.600 -0.217 0.000 0.936 168 K CA -0.518 55.732 56.287 -0.062 0.000 0.809 168 K CB 1.405 33.900 32.500 -0.008 0.000 1.131 168 K HN 0.570 nan 8.250 nan 0.000 0.427 169 F N 2.112 122.102 119.950 0.066 0.000 2.375 169 F HA 0.355 4.882 4.527 0.000 0.000 0.361 169 F C -0.229 175.602 175.800 0.052 0.000 1.117 169 F CA -0.466 57.580 58.000 0.077 0.000 1.037 169 F CB 2.019 41.069 39.000 0.083 0.000 1.192 169 F HN 0.325 nan 8.300 nan 0.000 0.452 170 S N 1.602 117.400 115.700 0.163 0.000 2.503 170 S HA 0.783 5.253 4.470 0.000 0.000 0.301 170 S C -0.354 174.301 174.600 0.093 0.000 1.087 170 S CA -0.701 57.562 58.200 0.105 0.000 1.042 170 S CB 2.241 65.475 63.200 0.057 0.000 1.043 170 S HN 0.609 nan 8.310 nan 0.000 0.489 171 T N 0.602 115.198 114.554 0.069 0.000 2.843 171 T HA 0.774 5.124 4.350 0.000 0.000 0.302 171 T C -2.015 172.705 174.700 0.034 0.000 1.232 171 T CA -0.404 61.727 62.100 0.052 0.000 1.009 171 T CB 1.488 70.387 68.868 0.053 0.000 1.254 171 T HN 0.918 nan 8.240 nan 0.000 0.504 172 A N 0.970 123.805 122.820 0.025 0.000 2.517 172 A HA 0.883 5.203 4.320 0.000 0.000 0.297 172 A C -0.124 177.467 177.584 0.013 0.000 1.050 172 A CA -0.048 51.999 52.037 0.017 0.000 0.694 172 A CB 1.455 20.464 19.000 0.014 0.000 1.277 172 A HN 1.292 nan 8.150 nan 0.000 0.400 173 G N 0.129 108.935 108.800 0.009 0.000 2.975 173 G HA2 0.510 4.470 3.960 0.000 0.000 0.291 173 G HA3 0.510 4.470 3.960 0.000 0.000 0.291 173 G C -0.338 174.564 174.900 0.004 0.000 1.334 173 G CA 0.073 45.176 45.100 0.006 0.000 0.843 173 G HN 0.491 nan 8.290 nan 0.000 0.548 174 D N -0.263 120.138 120.400 0.003 0.000 2.144 174 D HA -0.122 4.518 4.640 0.000 0.000 0.199 174 D C 2.336 178.637 176.300 0.001 0.000 0.984 174 D CA 1.547 55.548 54.000 0.002 0.000 0.834 174 D CB -0.054 40.746 40.800 0.000 0.000 0.955 174 D HN 0.423 nan 8.370 nan 0.000 0.465 175 I N -3.056 117.514 120.570 0.001 0.000 3.428 175 I HA 0.304 4.474 4.170 0.000 0.000 0.286 175 I C 1.011 177.129 176.117 0.002 0.000 1.287 175 I CA 0.275 61.575 61.300 0.000 0.000 1.396 175 I CB -0.098 37.901 38.000 -0.002 0.000 1.062 175 I HN 0.053 nan 8.210 nan 0.000 0.471 176 G N 1.146 109.948 108.800 0.004 0.000 2.340 176 G HA2 0.155 4.115 3.960 0.000 0.000 0.282 176 G HA3 0.155 4.115 3.960 0.000 0.000 0.282 176 G C -0.576 174.329 174.900 0.008 0.000 1.312 176 G CA -0.230 44.873 45.100 0.005 0.000 0.942 176 G HN 0.417 nan 8.290 nan 0.000 0.495 177 T N -2.105 112.456 114.554 0.010 0.000 2.940 177 T HA 0.980 5.330 4.350 0.000 0.000 0.288 177 T C -0.072 174.639 174.700 0.018 0.000 1.033 177 T CA 0.376 62.485 62.100 0.015 0.000 1.033 177 T CB 1.916 70.794 68.868 0.016 0.000 1.079 177 T HN 2.420 nan 8.240 nan 0.000 0.496 178 A N 2.190 125.025 122.820 0.026 0.000 2.488 178 A HA 0.744 5.064 4.320 0.000 0.000 0.295 178 A C -1.060 176.554 177.584 0.050 0.000 1.045 178 A CA -1.124 50.932 52.037 0.031 0.000 0.703 178 A CB 1.147 20.161 19.000 0.024 0.000 1.271 178 A HN 1.229 nan 8.150 nan 0.000 0.400 179 N N 0.507 119.240 118.700 0.056 0.000 2.235 179 N HA 0.733 5.473 4.740 0.000 0.000 0.293 179 N C -1.510 174.056 175.510 0.092 0.000 1.083 179 N CA -0.570 52.529 53.050 0.083 0.000 0.801 179 N CB 1.460 39.988 38.487 0.068 0.000 1.559 179 N HN 0.443 nan 8.380 nan 0.000 0.472 180 I N 1.478 122.136 120.570 0.146 0.000 2.439 180 I HA 0.386 4.556 4.170 0.000 0.000 0.285 180 I C -0.909 175.338 176.117 0.216 0.000 1.021 180 I CA -1.196 60.191 61.300 0.145 0.000 1.091 180 I CB 1.977 40.042 38.000 0.109 0.000 1.242 180 I HN 0.312 nan 8.210 nan 0.000 0.439 181 V N 7.157 127.159 119.914 0.145 0.000 2.435 181 V HA 0.486 4.606 4.120 0.000 0.000 0.290 181 V C -0.028 176.144 176.094 0.131 0.000 1.030 181 V CA -0.525 61.857 62.300 0.138 0.000 0.881 181 V CB 1.827 33.699 31.823 0.080 0.000 0.983 181 V HN 0.473 nan 8.190 nan 0.000 0.445 182 L N 5.691 127.007 121.223 0.154 0.000 2.341 182 L HA 0.732 5.072 4.340 0.000 0.000 0.278 182 L C -0.440 176.481 176.870 0.085 0.000 1.005 182 L CA -0.755 54.160 54.840 0.124 0.000 0.818 182 L CB 2.073 44.235 42.059 0.172 0.000 1.259 182 L HN 0.633 nan 8.230 nan 0.000 0.418 183 R N 1.325 121.860 120.500 0.059 0.000 2.807 183 R HA 0.469 4.809 4.340 0.000 0.000 0.276 183 R C -1.019 175.301 176.300 0.033 0.000 0.979 183 R CA -0.901 55.224 56.100 0.041 0.000 0.928 183 R CB 1.173 31.493 30.300 0.032 0.000 1.191 183 R HN 0.441 nan 8.270 nan 0.000 0.471 184 Q N 1.041 120.856 119.800 0.025 0.000 2.364 184 Q HA 0.113 4.453 4.340 0.000 0.000 0.267 184 Q C -0.225 175.785 176.000 0.017 0.000 0.999 184 Q CA -0.035 55.779 55.803 0.019 0.000 0.886 184 Q CB 0.579 29.325 28.738 0.013 0.000 1.243 184 Q HN 0.353 nan 8.270 nan 0.000 0.415 185 N N -0.297 118.411 118.700 0.014 0.000 2.347 185 N HA 0.064 4.804 4.740 0.000 0.000 0.253 185 N C 0.716 176.232 175.510 0.009 0.000 1.274 185 N CA 0.121 53.178 53.050 0.012 0.000 0.941 185 N CB 0.757 39.251 38.487 0.011 0.000 1.200 185 N HN 0.415 nan 8.380 nan 0.000 0.514 186 T N -1.005 113.554 114.554 0.008 0.000 2.833 186 T HA -0.060 4.290 4.350 0.000 0.000 0.269 186 T C 0.514 175.217 174.700 0.005 0.000 1.054 186 T CA 1.719 63.823 62.100 0.006 0.000 1.135 186 T CB -0.311 68.560 68.868 0.006 0.000 0.869 186 T HN 0.805 nan 8.240 nan 0.000 0.466 187 T N -2.081 112.476 114.554 0.005 0.000 2.816 187 T HA 0.549 4.899 4.350 0.000 0.000 0.299 187 T C -1.016 173.687 174.700 0.004 0.000 1.230 187 T CA -0.877 61.226 62.100 0.004 0.000 1.007 187 T CB 1.863 70.733 68.868 0.003 0.000 1.289 187 T HN -0.239 nan 8.240 nan 0.000 0.508 188 V N 3.143 123.059 119.914 0.003 0.000 2.258 188 V HA 0.245 4.365 4.120 0.000 0.000 0.258 188 V C 1.000 177.096 176.094 0.003 0.000 1.121 188 V CA -0.247 62.055 62.300 0.003 0.000 0.942 188 V CB 0.141 31.965 31.823 0.002 0.000 1.170 188 V HN 1.040 nan 8.190 nan 0.000 0.487 189 D N 3.532 123.934 120.400 0.004 0.000 2.350 189 D HA 0.032 4.672 4.640 0.000 0.000 0.213 189 D C 0.445 176.747 176.300 0.003 0.000 1.031 189 D CA 0.048 54.050 54.000 0.003 0.000 0.861 189 D CB 0.869 41.671 40.800 0.004 0.000 0.926 189 D HN 0.659 nan 8.370 nan 0.000 0.520 190 K N -1.447 118.955 120.400 0.004 0.000 2.672 190 K HA 0.295 4.615 4.320 0.000 0.000 0.295 190 K C -2.803 173.800 176.600 0.005 0.000 1.042 190 K CA -1.173 55.116 56.287 0.004 0.000 0.869 190 K CB 0.946 33.448 32.500 0.004 0.000 1.541 190 K HN -0.451 nan 8.250 nan 0.000 0.396 191 P HA -0.231 nan 4.420 nan 0.000 0.215 191 P C 1.125 178.431 177.300 0.010 0.000 1.157 191 P CA 1.538 64.643 63.100 0.008 0.000 0.868 191 P CB 0.132 31.837 31.700 0.009 0.000 0.788 192 E N -0.200 120.006 120.200 0.009 0.000 2.171 192 E HA -0.240 4.110 4.350 0.000 0.000 0.197 192 E C 0.707 177.314 176.600 0.012 0.000 0.997 192 E CA 1.339 57.746 56.400 0.011 0.000 0.810 192 E CB -0.362 29.343 29.700 0.009 0.000 0.738 192 E HN 0.233 nan 8.360 nan 0.000 0.467 193 D N -0.322 120.085 120.400 0.011 0.000 2.339 193 D HA 0.060 4.700 4.640 0.000 0.000 0.217 193 D C 0.064 176.370 176.300 0.010 0.000 1.050 193 D CA 0.338 54.345 54.000 0.011 0.000 0.856 193 D CB 0.498 41.304 40.800 0.009 0.000 0.922 193 D HN 0.146 nan 8.370 nan 0.000 0.518 194 A N 1.308 124.133 122.820 0.008 0.000 3.046 194 A HA 0.188 4.508 4.320 0.000 0.000 0.259 194 A C 0.433 178.019 177.584 0.002 0.000 1.843 194 A CA -0.013 52.026 52.037 0.003 0.000 1.451 194 A CB -1.137 17.864 19.000 0.001 0.000 1.025 194 A HN 0.135 nan 8.150 nan 0.000 0.625 195 I N 1.306 121.881 120.570 0.008 0.000 2.359 195 I HA 0.254 4.424 4.170 0.000 0.000 0.284 195 I C -0.749 175.372 176.117 0.007 0.000 1.018 195 I CA -0.525 60.783 61.300 0.012 0.000 1.173 195 I CB 1.718 39.735 38.000 0.028 0.000 1.326 195 I HN 0.019 nan 8.210 nan 0.000 0.462 196 V N 7.853 127.765 119.914 -0.004 0.000 2.417 196 V HA 0.478 4.598 4.120 0.000 0.000 0.291 196 V C -0.023 176.066 176.094 -0.009 0.000 1.024 196 V CA -0.408 61.887 62.300 -0.008 0.000 0.861 196 V CB 2.045 33.857 31.823 -0.018 0.000 0.985 196 V HN 0.476 nan 8.190 nan 0.000 0.436 197 I N 4.402 124.971 120.570 -0.002 0.000 2.448 197 I HA 0.436 4.606 4.170 0.000 0.000 0.281 197 I C -0.016 176.100 176.117 -0.001 0.000 1.027 197 I CA -0.372 60.928 61.300 -0.001 0.000 1.111 197 I CB 1.638 39.643 38.000 0.009 0.000 1.236 197 I HN 0.567 nan 8.210 nan 0.000 0.452 198 E N 6.531 126.729 120.200 -0.003 0.000 2.216 198 E HA 0.504 4.854 4.350 0.000 0.000 0.279 198 E C -0.605 176.005 176.600 0.017 0.000 0.997 198 E CA -0.669 55.734 56.400 0.006 0.000 0.817 198 E CB 2.109 31.813 29.700 0.007 0.000 1.096 198 E HN 0.335 nan 8.360 nan 0.000 0.393 199 M N 4.255 123.868 119.600 0.020 0.000 2.073 199 M HA 0.226 4.706 4.480 0.000 0.000 0.261 199 M C -0.796 175.518 176.300 0.024 0.000 0.928 199 M CA -0.316 55.000 55.300 0.028 0.000 1.006 199 M CB 0.855 33.465 32.600 0.017 0.000 1.893 199 M HN 0.490 nan 8.290 nan 0.000 0.440 200 N N 2.031 120.754 118.700 0.038 0.000 2.251 200 N HA 0.072 4.812 4.740 0.000 0.000 0.181 200 N C -0.510 174.982 175.510 -0.029 0.000 1.019 200 N CA 0.768 53.823 53.050 0.009 0.000 0.862 200 N CB 0.605 39.105 38.487 0.022 0.000 0.992 200 N HN 0.631 nan 8.380 nan 0.000 0.429 201 E N 0.008 120.201 120.200 -0.013 0.000 2.321 201 E HA 0.364 4.714 4.350 0.000 0.000 0.278 201 E C -2.811 173.807 176.600 0.030 0.000 0.902 201 E CA -1.905 54.466 56.400 -0.049 0.000 0.758 201 E CB 2.782 32.348 29.700 -0.223 0.000 1.213 201 E HN -0.096 nan 8.360 nan 0.000 0.426 202 P HA -0.019 nan 4.420 nan 0.000 0.264 202 P C -1.055 176.280 177.300 0.058 0.000 1.183 202 P CA 0.128 63.245 63.100 0.028 0.000 0.763 202 P CB 0.518 32.224 31.700 0.009 0.000 0.807 203 V N 2.546 122.493 119.914 0.055 0.000 2.789 203 V HA 0.623 4.743 4.120 0.000 0.000 0.311 203 V C -0.302 175.808 176.094 0.027 0.000 1.073 203 V CA -0.384 61.955 62.300 0.066 0.000 0.921 203 V CB 2.296 34.176 31.823 0.095 0.000 1.009 203 V HN 0.477 nan 8.190 nan 0.000 0.426 204 S N 4.170 119.881 115.700 0.018 0.000 2.706 204 S HA 0.796 5.266 4.470 0.000 0.000 0.270 204 S C -1.401 173.174 174.600 -0.043 0.000 1.163 204 S CA -0.337 57.855 58.200 -0.014 0.000 1.042 204 S CB 0.491 63.679 63.200 -0.020 0.000 1.079 204 S HN 0.577 nan 8.310 nan 0.000 0.474 205 L N 2.488 123.665 121.223 -0.077 0.000 2.376 205 L HA 0.673 5.013 4.340 0.000 0.000 0.258 205 L C -0.356 176.258 176.870 -0.426 0.000 1.013 205 L CA -0.839 53.842 54.840 -0.265 0.000 0.822 205 L CB 2.583 44.457 42.059 -0.308 0.000 1.388 205 L HN 0.481 nan 8.230 nan 0.000 0.413 206 S N 0.665 116.001 115.700 -0.606 0.000 2.472 206 S HA 0.800 5.270 4.470 0.000 0.000 0.303 206 S C -1.133 173.019 174.600 -0.747 0.000 1.099 206 S CA -0.399 57.527 58.200 -0.456 0.000 1.077 206 S CB 0.979 64.043 63.200 -0.225 0.000 1.031 206 S HN 0.247 nan 8.310 nan 0.000 0.487 207 F N 0.671 120.651 119.950 0.051 0.000 2.613 207 F HA 0.648 5.175 4.527 0.000 0.000 0.314 207 F C 0.206 176.039 175.800 0.055 0.000 1.075 207 F CA -1.235 56.798 58.000 0.056 0.000 0.945 207 F CB 1.238 40.291 39.000 0.088 0.000 1.310 207 F HN 0.577 nan 8.300 nan 0.000 0.467 208 A N 2.465 125.446 122.820 0.269 0.000 2.350 208 A HA 0.408 4.728 4.320 0.000 0.000 0.293 208 A C 0.956 178.650 177.584 0.183 0.000 1.231 208 A CA -0.234 51.929 52.037 0.210 0.000 0.883 208 A CB -0.224 18.939 19.000 0.271 0.000 1.133 208 A HN 0.964 nan 8.150 nan 0.000 0.533 209 L N 2.055 123.341 121.223 0.105 0.000 2.129 209 L HA -0.218 4.122 4.340 0.000 0.000 0.212 209 L C 2.752 179.584 176.870 -0.063 0.000 1.087 209 L CA 1.867 56.717 54.840 0.016 0.000 0.757 209 L CB -0.332 41.727 42.059 -0.000 0.000 0.896 209 L HN 0.943 nan 8.230 nan 0.000 0.434 210 R N -0.609 119.867 120.500 -0.041 0.000 2.117 210 R HA -0.235 4.105 4.340 0.000 0.000 0.243 210 R C 2.187 178.294 176.300 -0.322 0.000 1.143 210 R CA 1.892 57.893 56.100 -0.166 0.000 0.968 210 R CB -0.332 29.866 30.300 -0.170 0.000 0.863 210 R HN 0.309 nan 8.270 nan 0.000 0.444 211 Y N -0.469 119.674 120.300 -0.261 0.000 2.286 211 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 211 Y C 2.420 177.681 175.900 -1.066 0.000 1.124 211 Y CA 0.789 58.585 58.100 -0.507 0.000 1.178 211 Y CB 0.003 38.246 38.460 -0.363 0.000 1.010 211 Y HN 0.002 nan 8.280 nan 0.000 0.536 212 M N -0.029 119.205 119.600 -0.609 0.000 2.117 212 M HA -0.220 4.260 4.480 0.000 0.000 0.262 212 M C 1.378 177.416 176.300 -0.436 0.000 1.065 212 M CA 1.339 56.289 55.300 -0.583 0.000 1.114 212 M CB -1.062 31.409 32.600 -0.215 0.000 1.361 212 M HN 0.280 nan 8.290 nan 0.000 0.408 213 N N 0.002 118.496 118.700 -0.343 0.000 2.453 213 N HA -0.087 4.653 4.740 0.000 0.000 0.183 213 N C 1.839 177.213 175.510 -0.226 0.000 1.041 213 N CA 0.977 53.874 53.050 -0.255 0.000 0.900 213 N CB -0.215 38.149 38.487 -0.205 0.000 0.961 213 N HN 0.316 nan 8.380 nan 0.000 0.443 214 S N -0.346 115.172 115.700 -0.303 0.000 2.406 214 S HA 0.045 4.515 4.470 0.000 0.000 0.224 214 S C 1.504 176.045 174.600 -0.099 0.000 1.030 214 S CA 0.288 58.376 58.200 -0.188 0.000 0.958 214 S CB -0.136 62.953 63.200 -0.185 0.000 0.811 214 S HN 0.097 nan 8.310 nan 0.000 0.489 215 F N 2.868 122.601 119.950 -0.361 0.000 2.171 215 F HA 0.007 4.534 4.527 0.000 0.000 0.300 215 F C 2.878 178.502 175.800 -0.293 0.000 1.090 215 F CA 1.323 58.907 58.000 -0.694 0.000 1.293 215 F CB -1.963 36.755 39.000 -0.470 0.000 1.013 215 F HN 0.390 nan 8.300 nan 0.000 0.486 216 T N -2.312 112.276 114.554 0.056 0.000 3.025 216 T HA -0.138 4.212 4.350 0.000 0.000 0.270 216 T C 1.637 176.297 174.700 -0.066 0.000 1.126 216 T CA 0.671 62.800 62.100 0.049 0.000 1.105 216 T CB -0.309 68.540 68.868 -0.032 0.000 0.884 216 T HN 0.035 nan 8.240 nan 0.000 0.522 217 K N 1.230 121.581 120.400 -0.082 0.000 2.574 217 K HA 0.238 4.558 4.320 0.000 0.000 0.193 217 K C 1.920 178.459 176.600 -0.102 0.000 1.035 217 K CA 0.798 57.042 56.287 -0.071 0.000 0.982 217 K CB -0.354 32.125 32.500 -0.035 0.000 0.795 217 K HN 0.600 nan 8.250 nan 0.000 0.491 218 A N 0.276 122.962 122.820 -0.224 0.000 2.308 218 A HA 0.047 4.367 4.320 0.000 0.000 0.217 218 A C 1.859 179.149 177.584 -0.490 0.000 1.216 218 A CA 0.228 52.050 52.037 -0.357 0.000 0.864 218 A CB -0.184 18.555 19.000 -0.434 0.000 0.902 218 A HN 0.116 nan 8.150 nan 0.000 0.499 219 T N 2.112 116.473 114.554 -0.320 0.000 2.653 219 T HA -0.132 4.218 4.350 0.000 0.000 0.268 219 T C -0.291 174.394 174.700 -0.025 0.000 1.035 219 T CA 2.118 64.170 62.100 -0.081 0.000 1.154 219 T CB -1.059 67.820 68.868 0.018 0.000 0.862 219 T HN 0.509 nan 8.240 nan 0.000 0.441 220 P HA 0.020 nan 4.420 nan 0.000 0.226 220 P C 1.407 178.698 177.300 -0.015 0.000 1.146 220 P CA 0.780 63.866 63.100 -0.024 0.000 0.773 220 P CB -0.257 31.422 31.700 -0.036 0.000 0.772 221 L N -1.545 119.665 121.223 -0.022 0.000 2.179 221 L HA 0.028 4.368 4.340 0.000 0.000 0.208 221 L C 1.419 178.323 176.870 0.056 0.000 1.096 221 L CA 0.833 55.678 54.840 0.008 0.000 0.779 221 L CB -0.119 41.943 42.059 0.005 0.000 0.922 221 L HN 0.050 nan 8.230 nan 0.000 0.443 222 S N -1.858 113.906 115.700 0.107 0.000 2.579 222 S HA 0.234 4.704 4.470 0.000 0.000 0.272 222 S C 0.203 174.877 174.600 0.122 0.000 1.141 222 S CA -0.686 57.588 58.200 0.123 0.000 0.843 222 S CB 1.540 64.844 63.200 0.174 0.000 1.122 222 S HN 0.159 nan 8.310 nan 0.000 0.468 223 E N 0.645 120.892 120.200 0.078 0.000 2.371 223 E HA 0.120 4.470 4.350 0.000 0.000 0.194 223 E C -0.083 176.555 176.600 0.063 0.000 1.012 223 E CA 0.516 56.954 56.400 0.063 0.000 0.860 223 E CB 0.364 30.085 29.700 0.035 0.000 0.811 223 E HN 0.492 nan 8.360 nan 0.000 0.502 224 T N 0.462 115.050 114.554 0.056 0.000 2.908 224 T HA 0.459 4.809 4.350 0.000 0.000 0.290 224 T C -1.135 173.531 174.700 -0.058 0.000 1.034 224 T CA -0.555 61.546 62.100 0.002 0.000 1.010 224 T CB 2.693 71.546 68.868 -0.025 0.000 1.068 224 T HN -0.145 nan 8.240 nan 0.000 0.481 225 V N 1.801 121.603 119.914 -0.186 0.000 2.789 225 V HA 0.746 4.866 4.120 0.000 0.000 0.311 225 V C -1.065 174.785 176.094 -0.408 0.000 1.073 225 V CA -0.313 61.703 62.300 -0.473 0.000 0.921 225 V CB 2.479 33.911 31.823 -0.653 0.000 1.009 225 V HN 0.985 nan 8.190 nan 0.000 0.426 226 T N 7.452 121.733 114.554 -0.453 0.000 2.812 226 T HA 0.622 4.972 4.350 0.000 0.000 0.282 226 T C -0.540 173.908 174.700 -0.420 0.000 0.990 226 T CA -0.042 61.843 62.100 -0.359 0.000 0.960 226 T CB 0.978 69.674 68.868 -0.286 0.000 0.948 226 T HN 0.506 nan 8.240 nan 0.000 0.438 227 I N 2.635 122.984 120.570 -0.368 0.000 2.354 227 I HA 0.326 4.496 4.170 0.000 0.000 0.286 227 I C 0.170 176.101 176.117 -0.310 0.000 1.007 227 I CA -0.462 60.622 61.300 -0.360 0.000 1.167 227 I CB 1.440 39.250 38.000 -0.317 0.000 1.320 227 I HN 0.478 nan 8.210 nan 0.000 0.458 228 S N 7.385 122.832 115.700 -0.422 0.000 2.429 228 S HA 0.659 5.129 4.470 0.000 0.000 0.302 228 S C -0.328 174.040 174.600 -0.387 0.000 1.115 228 S CA -0.533 57.352 58.200 -0.525 0.000 1.095 228 S CB 0.819 63.382 63.200 -1.062 0.000 0.987 228 S HN 0.346 nan 8.310 nan 0.000 0.474 229 L N 2.442 123.609 121.223 -0.093 0.000 2.362 229 L HA 0.702 5.042 4.340 0.000 0.000 0.271 229 L C -0.119 176.859 176.870 0.179 0.000 1.002 229 L CA -0.382 54.509 54.840 0.085 0.000 0.818 229 L CB 2.145 44.245 42.059 0.068 0.000 1.298 229 L HN 0.520 nan 8.230 nan 0.000 0.420 230 S N -0.384 115.401 115.700 0.142 0.000 2.603 230 S HA 0.162 4.632 4.470 0.000 0.000 0.274 230 S C 0.504 175.095 174.600 -0.015 0.000 1.168 230 S CA -0.604 57.527 58.200 -0.115 0.000 0.963 230 S CB 1.989 64.984 63.200 -0.342 0.000 1.078 230 S HN 0.684 nan 8.310 nan 0.000 0.477 231 S N 2.269 117.982 115.700 0.022 0.000 2.414 231 S HA -0.225 4.245 4.470 0.000 0.000 0.241 231 S C 1.453 176.076 174.600 0.039 0.000 1.079 231 S CA 2.218 60.457 58.200 0.065 0.000 1.087 231 S CB -0.173 63.097 63.200 0.118 0.000 0.927 231 S HN 0.977 nan 8.310 nan 0.000 0.456 232 E N 0.082 120.294 120.200 0.020 0.000 3.388 232 E HA 0.702 5.052 4.350 0.000 0.000 0.214 232 E C -0.273 176.341 176.600 0.023 0.000 1.040 232 E CA -0.225 56.187 56.400 0.020 0.000 1.327 232 E CB -0.057 29.652 29.700 0.016 0.000 1.243 232 E HN 0.421 nan 8.360 nan 0.000 0.444 233 L N -0.935 120.325 121.223 0.061 0.000 2.568 233 L HA 0.555 4.895 4.340 0.000 0.000 0.257 233 L C -2.740 174.249 176.870 0.199 0.000 1.024 233 L CA -2.437 52.464 54.840 0.102 0.000 0.854 233 L CB 3.014 45.120 42.059 0.079 0.000 1.460 233 L HN 0.048 nan 8.230 nan 0.000 0.409 234 P HA 0.088 nan 4.420 nan 0.000 0.272 234 P C -0.793 176.676 177.300 0.281 0.000 1.223 234 P CA -0.203 63.073 63.100 0.293 0.000 0.784 234 P CB 0.948 32.807 31.700 0.265 0.000 0.923 235 V N 3.715 123.731 119.914 0.170 0.000 2.775 235 V HA 0.165 4.285 4.120 0.000 0.000 0.299 235 V C -0.490 175.505 176.094 -0.166 0.000 1.062 235 V CA -0.087 62.160 62.300 -0.087 0.000 1.063 235 V CB 0.896 32.378 31.823 -0.568 0.000 0.994 235 V HN 0.149 nan 8.190 nan 0.000 0.483 236 V N 6.724 126.430 119.914 -0.346 0.000 2.384 236 V HA 0.455 4.575 4.120 0.000 0.000 0.287 236 V C -0.308 175.495 176.094 -0.485 0.000 1.020 236 V CA -0.529 61.429 62.300 -0.571 0.000 0.850 236 V CB 1.558 32.935 31.823 -0.743 0.000 0.987 236 V HN 0.651 nan 8.190 nan 0.000 0.436 237 V N 4.685 124.351 119.914 -0.413 0.000 2.350 237 V HA 0.488 4.608 4.120 0.000 0.000 0.285 237 V C -0.133 175.781 176.094 -0.301 0.000 1.014 237 V CA -0.443 61.669 62.300 -0.314 0.000 0.831 237 V CB 1.551 33.351 31.823 -0.039 0.000 1.000 237 V HN 0.989 nan 8.190 nan 0.000 0.433 238 E N 4.018 123.962 120.200 -0.427 0.000 2.238 238 E HA 0.599 4.949 4.350 0.000 0.000 0.267 238 E C -1.974 174.379 176.600 -0.412 0.000 0.887 238 E CA -0.683 55.515 56.400 -0.338 0.000 0.769 238 E CB 1.908 31.397 29.700 -0.351 0.000 1.187 238 E HN 0.609 nan 8.360 nan 0.000 0.416 239 Y N 2.615 122.897 120.300 -0.030 0.000 2.332 239 Y HA 0.296 4.846 4.550 0.000 0.000 0.326 239 Y C -0.023 175.899 175.900 0.036 0.000 0.978 239 Y CA -1.105 57.005 58.100 0.017 0.000 1.205 239 Y CB 1.459 39.963 38.460 0.073 0.000 1.131 239 Y HN 0.229 nan 8.280 nan 0.000 0.462 240 K N 2.694 123.179 120.400 0.141 0.000 2.368 240 K HA 0.227 4.547 4.320 0.000 0.000 0.282 240 K C -0.485 176.182 176.600 0.112 0.000 1.035 240 K CA -0.297 56.067 56.287 0.128 0.000 0.973 240 K CB 1.397 33.939 32.500 0.071 0.000 0.957 240 K HN 0.399 nan 8.250 nan 0.000 0.474 241 V N 3.982 123.948 119.914 0.087 0.000 2.338 241 V HA 0.110 4.230 4.120 0.000 0.000 0.255 241 V C 0.989 177.088 176.094 0.008 0.000 1.082 241 V CA 0.467 62.788 62.300 0.035 0.000 0.951 241 V CB -0.472 31.352 31.823 0.002 0.000 1.102 241 V HN 1.052 nan 8.190 nan 0.000 0.489 242 A N 5.392 128.217 122.820 0.007 0.000 5.391 242 A HA -0.299 4.021 4.320 0.000 0.000 0.315 242 A C 1.097 178.681 177.584 0.000 0.000 1.874 242 A CA 1.633 53.665 52.037 -0.009 0.000 0.714 242 A CB -1.025 17.951 19.000 -0.039 0.000 1.335 242 A HN 0.793 nan 8.150 nan 0.000 0.382 243 E N -0.551 119.641 120.200 -0.013 0.000 2.734 243 E HA 0.477 4.827 4.350 0.000 0.000 0.211 243 E C 0.812 177.409 176.600 -0.006 0.000 0.991 243 E CA 0.650 57.048 56.400 -0.003 0.000 1.065 243 E CB 0.076 29.772 29.700 -0.008 0.000 1.047 243 E HN 0.624 nan 8.360 nan 0.000 0.470 244 M N -3.221 116.369 119.600 -0.016 0.000 2.340 244 M HA 0.589 5.069 4.480 0.000 0.000 0.345 244 M C 0.665 176.955 176.300 -0.018 0.000 1.008 244 M CA -0.224 55.063 55.300 -0.023 0.000 0.987 244 M CB 1.371 33.929 32.600 -0.070 0.000 1.598 244 M HN 0.007 nan 8.290 nan 0.000 0.569 245 G N 0.989 109.787 108.800 -0.004 0.000 2.455 245 G HA2 0.362 4.322 3.960 0.000 0.000 0.223 245 G HA3 0.362 4.322 3.960 0.000 0.000 0.223 245 G C -1.937 172.973 174.900 0.017 0.000 1.226 245 G CA -0.193 44.863 45.100 -0.074 0.000 0.948 245 G HN 0.633 nan 8.290 nan 0.000 0.478 246 Y N -2.357 117.946 120.300 0.005 0.000 2.895 246 Y HA 0.797 5.347 4.550 0.000 0.000 0.339 246 Y C -1.441 174.432 175.900 -0.046 0.000 1.363 246 Y CA -1.608 56.482 58.100 -0.016 0.000 1.085 246 Y CB 1.069 39.503 38.460 -0.043 0.000 1.500 246 Y HN 0.644 nan 8.280 nan 0.000 0.442 247 I N 2.176 122.894 120.570 0.247 0.000 2.529 247 I HA 0.441 4.611 4.170 0.000 0.000 0.284 247 I C -1.149 174.910 176.117 -0.097 0.000 1.088 247 I CA -0.677 60.617 61.300 -0.009 0.000 1.062 247 I CB 1.999 39.896 38.000 -0.172 0.000 1.218 247 I HN 0.560 nan 8.210 nan 0.000 0.442 248 R N 5.465 125.878 120.500 -0.145 0.000 2.265 248 R HA 0.512 4.852 4.340 0.000 0.000 0.328 248 R C -1.532 174.452 176.300 -0.526 0.000 0.969 248 R CA -0.680 55.205 56.100 -0.359 0.000 0.832 248 R CB 1.553 31.645 30.300 -0.346 0.000 1.139 248 R HN 0.362 nan 8.270 nan 0.000 0.457 249 Y N 2.287 122.296 120.300 -0.485 0.000 2.342 249 Y HA 0.301 4.851 4.550 0.000 0.000 0.334 249 Y C -0.407 175.085 175.900 -0.679 0.000 1.067 249 Y CA -0.469 57.225 58.100 -0.676 0.000 1.128 249 Y CB 1.087 38.728 38.460 -1.364 0.000 1.200 249 Y HN 0.410 nan 8.280 nan 0.000 0.464 250 Y N 3.297 123.510 120.300 -0.145 0.000 2.350 250 Y HA 0.528 5.078 4.550 0.000 0.000 0.338 250 Y C -0.939 175.024 175.900 0.104 0.000 0.961 250 Y CA -1.016 57.065 58.100 -0.032 0.000 1.100 250 Y CB 1.670 40.121 38.460 -0.015 0.000 1.179 250 Y HN 0.419 nan 8.280 nan 0.000 0.454 251 L N 3.447 124.834 121.223 0.273 0.000 2.349 251 L HA 0.844 5.184 4.340 0.000 0.000 0.278 251 L C -0.324 176.714 176.870 0.281 0.000 0.996 251 L CA -0.799 54.210 54.840 0.282 0.000 0.825 251 L CB 1.095 43.321 42.059 0.278 0.000 1.243 251 L HN 0.709 nan 8.230 nan 0.000 0.412 252 A N 7.604 130.554 122.820 0.216 0.000 2.477 252 A HA 0.576 4.896 4.320 0.000 0.000 0.246 252 A C -2.285 175.461 177.584 0.269 0.000 1.078 252 A CA -0.841 51.320 52.037 0.207 0.000 0.770 252 A CB -0.726 18.332 19.000 0.098 0.000 1.011 252 A HN 0.628 nan 8.150 nan 0.000 0.494 253 P HA 0.164 nan 4.420 nan 0.000 0.272 253 P C -0.791 176.462 177.300 -0.078 0.000 1.240 253 P CA -0.278 62.801 63.100 -0.036 0.000 0.791 253 P CB 0.615 32.254 31.700 -0.102 0.000 0.978 254 K N 1.847 122.135 120.400 -0.186 0.000 2.334 254 K HA 0.386 4.706 4.320 0.000 0.000 0.265 254 K C 0.052 176.587 176.600 -0.108 0.000 1.039 254 K CA -0.533 55.690 56.287 -0.106 0.000 0.920 254 K CB -0.044 32.400 32.500 -0.093 0.000 1.160 254 K HN 0.371 nan 8.250 nan 0.000 0.451 255 I N 0.000 120.531 120.570 -0.064 0.000 2.984 255 I HA 0.000 4.170 4.170 0.000 0.000 0.288 255 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 255 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494